今年発売された Gaussian 16 ！ 新機能も気になるところですが、既存の Gaussian 09 とどれほどの差があるのかという点も気になります。
今回は、構造最適化、遷移状態構造の最適化、振動計算について２つを比較してみました。
今回行った比較から log ファイルの中身や座標、エネルギー、振動など全てにおいて差が見られましたので、以下簡単にまとめました。
今回の記事では、たった 12 個の計算しか行っていませんが、今後暇を見てベンチマークを作成していきたいと考えています。
最近大変忙しく、ソースコードを読んでいる暇がありませんので、、、なぜ差があるのかについては調べていません。。。コンパイルの過程にも問題がある可能性かもしれません、、、。
【2017.04.22 追記】
g16 と g09 ではデフォルトの grid が違うため、正しく評価できてないとの指摘がありました。そのせいで、計算値にズレが生じているとのことです。
そこで、grid 値を揃えて再度検証してみました。
また、より詳細なベンチマークが HPC ソリューションさんから出ているようです。
http://www.hpc.co.jp/benchmark20170307.html
テスト環境
CPU: Intel CPU Core i7-7700 3.6GHz 8Mキャッシュ 4コア/8スレッド
m/b: ASUS PRIME H270-PRO
メモリ(64 GB): Crucial DDR4 2400 MHz 16GB 4枚
SSD: M.2 SSD_250 GB Samsung SSD 960 EVO M.2 Type2280 NVMe1.2
input ファイル
通常のベンチマーク測定で扱う化合物は、面白みがありませんので、実践的な系として実際に論文になっているものを input として用いることにしました。
“(2 + 1)-Cycloaddition Reactions Give Further Evidence of the Nitrenium-like Character of 1-Aza-2-azoniaallene Salts”
J. Org. Chem., 2017, 82 (7), pp 4001–4005. DOI: 10.1021/acs.joc.7b00407
Nezar Al-Bataineh, Kendall N. Houk, Matthias Brewer and Xin Hong
今回は、ケンダール・ハウク Kendall N. Houk らが報告した (2 + 1)-Cycloaddition Reactions を取り上げました。SI の 14, TS15, 16, TS17 の座標を利用しました。
本記事では実際に座標を載せることはしませんので、ご自身で論文と SI をダウンロードしてください。
ベンチマーク測定は 1.構造最適化、2.遷移状態構造の最適化、3.振動計算化合物の３種類について行いました。IRC 計算は今回は行いませんでした。論文では、M06-2X/6-311+G(d,p)//B3LYP/6-31G(d)で計算されていますが、今回は B3LYP/6-31+G(d,p) で計算しました。
まず、14, 16 の構造を用いて構造最適化を行いました。キーワードはシンプルにするため、細かい設定は一切行いませんでした。
%mem=10000MB %nprocshared=8 %nosave # b3lyp/6-31+g(d,p) opt geom=connectivity
次に TS15, TS17 の構造を用いて遷移状態構造最適化を行いました。キーワードの記載は省略します。
その後、構造最適化された遷移状態の座標を用いて振動計算を行いました。いつもは、chk ファイルから情報を読み込んで計算時間を短縮させていますが、今回はベンチマーク測定なので、そのようなことはしませんでした。そのため、今回行った全ての計算でchk ファイルを保存しませんでした。
%mem=10000MB %nprocshared=8 %nosave #p b3lyp/6-31+g(d,p) freq geom=connectivity
計算時間について（grid を揃えた比較）
g16 では、デフォルトで ultrafine の精度ですが、g09 では デフォルトで fine です。そのため、両方に int=grid=ultrafine というキーワードを追加して比較しました。
計算時間の比較結果を以下にまとめました。縦軸が時間（min.）を表しています。
計算速度は gaussian16 の方が約 1.2 倍早かったです。また、grid を揃えたところ、計算値が一致しました。
管理人の持っている g16 は AVX2 版ですが、 g09 の方は覚えていません。。。
計算時間について（grid を揃えていないデータ）
g09 と g16 の計算時間の比較を以下にまとめました。縦軸が時間（min.）を表しています。grid などキーワード指定しない状態で計算させた場合、両者にあまり大きな差はありませんでした。言い換えれば、同じ計算時間の場合 gaussian 16 の方が精度が高いということでしょうか。
g16 は log ファイルの最後に cpu 時間と実際にかかった時間の両方が表示されます。今回は 8 スレッドで計算しました。実際に計算にかかった時間は cpu 時間 の 7.8 〜 8.0 倍でした。並列化効率もまずまずです。
計算誤差（grid を揃えていないデータ）
grid を揃えない場合、二つの log ファイルを比べると計算値の小数点第４位以下に差があります。a.u. で 0.0001 差があると、kcal/mol では 0.06 kcal/mol 程度差があることになります。
ここで実際に TS15 の構造を用いた遷移状態構造最適化の log ファイルについて比べてみましょう。左側が g16 右側が g09 で計算したものです。まずは、最初の Fock 行列の計算です。
Cycle 1 Pass 1 IDiag 1: Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= | FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRaf | IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan= NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan= wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= | wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 Symmetry not used in FoFCou. Symmetry not used in FoFCou. E= -613.283415401633 | E= -613.283384131735 DIIS: error= 1.80D-02 at cycle 1 NSaved= 1. DIIS: error= 1.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -613.283415401633 IErMin= 1 E | NSaved= 1 IEnMin= 1 EnMin= -613.283384131735 IErMin= 1 E ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 B ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 B IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 Coeff-Com: 0.100D+01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Coeff: 0.100D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=- GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=- Damping current iteration by 5.00D-01 Damping current iteration by 5.00D-01 RMSDP=7.16D-02 MaxDP=7.84D+00 OVMax= 5.01D-01 | RMSDP=7.16D-02 MaxDP=7.83D+00 OVMax= 5.01D-01 Cycle 2 Pass 1 IDiag 1: Cycle 2 Pass 1 IDiag 1: RMSU= 2.47D-02 CP: 1.60D+00 RMSU= 2.47D-02 CP: 1.60D+00 E= -613.312707141472 Delta-E= -0.029291739839 Rise | E= -613.312722347193 Delta-E= -0.029338215457 Rise DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -613.312707141472 IErMin= 2 E | NSaved= 2 IEnMin= 2 EnMin= -613.312722347193 IErMin= 2 E ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-02 B ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-02 B IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: 0.281D+00 0.719D+00 Coeff-Com: 0.281D+00 0.719D+00 Coeff-En: 0.461D+00 0.539D+00 Coeff-En: 0.461D+00 0.539D+00 Coeff: 0.302D+00 0.698D+00 Coeff: 0.302D+00 0.698D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.32D-02 MaxDP=3.48D+00 DE=-2.93D-02 OVMax= 3.77D-01 | RMSDP=3.33D-02 MaxDP=3.48D+00 DE=-2.93D-02 OVMax= 3.77D-01 Cycle 3 Pass 1 IDiag 1: Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-02 CP: 1.04D+00 2.17D-01 | RMSU= 1.21D-02 CP: 1.04D+00 2.15D-01 E= -613.488153943089 Delta-E= -0.175446801617 Rise | E= -613.488173199106 Delta-E= -0.175450851913 Rise DIIS: error= 1.25D-02 at cycle 3 NSaved= 3. DIIS: error= 1.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -613.488153943089 IErMin= 2 E | NSaved= 3 IEnMin= 3 EnMin= -613.488173199106 IErMin= 2 E ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 B ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 B IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff: 0.000D+00 0.218D+00 0.782D+00 Coeff: 0.000D+00 0.218D+00 0.782D+00 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.54D-02 MaxDP=9.49D-01 DE=-1.75D-01 OVMax= 4.55D-01 | RMSDP=1.55D-02 MaxDP=9.53D-01 DE=-1.75D-01 OVMax= 4.54D-01 Cycle 4 Pass 1 IDiag 1: Cycle 4 Pass 1 IDiag 1: RMSU= 8.61D-03 CP: 1.13D+00 3.24D-01 1.42D-02 | RMSU= 8.61D-03 CP: 1.13D+00 3.25D-01 1.33D-02 E= -613.204012690037 Delta-E= 0.284141253052 Rise | E= -613.203964781579 Delta-E= 0.284208417527 Rise DIIS: error= 2.44D-02 at cycle 4 NSaved= 4. DIIS: error= 2.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -613.488153943089 IErMin= 2 E | NSaved= 4 IEnMin= 3 EnMin= -613.488173199106 IErMin= 2 E ErrMax= 2.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-01 B ErrMax= 2.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-01 B IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.690D+00 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.690D+00 0.310D+00 Coeff: 0.000D+00 0.000D+00 0.690D+00 0.310D+00 Coeff: 0.000D+00 0.000D+00 0.690D+00 0.310D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.22D-03 MaxDP=6.95D-01 DE= 2.84D-01 OVMax= 2.80D-01 | RMSDP=8.24D-03 MaxDP=6.97D-01 DE= 2.84D-01 OVMax= 2.80D-01 Cycle 5 Pass 1 IDiag 1: Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-03 CP: 1.04D+00 2.34D-01 4.33D-01 5.57D- | RMSU= 2.37D-03 CP: 1.04D+00 2.34D-01 4.31D-01 5.57D- E= -613.604895118188 Delta-E= -0.400882428152 Rise | E= -613.604926592184 Delta-E= -0.400961810605 Rise DIIS: error= 5.17D-03 at cycle 5 NSaved= 5. DIIS: error= 5.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -613.604895118188 IErMin= 5 E | NSaved= 5 IEnMin= 5 EnMin= -613.604926592184 IErMin= 5 E ErrMax= 5.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 B ErrMax= 5.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 B IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02 Coeff-Com: -0.301D-02 0.228D-01 0.248D+00-0.184D-01 0.751D+0 | Coeff-Com: -0.299D-02 0.228D-01 0.248D+00-0.184D-01 0.751D+0 Coeff-En: 0.000D+00 0.000D+00 0.158D+00 0.000D+00 0.842D+0 Coeff-En: 0.000D+00 0.000D+00 0.158D+00 0.000D+00 0.842D+0 Coeff: -0.285D-02 0.216D-01 0.243D+00-0.175D-01 0.756D+0 | Coeff: -0.284D-02 0.216D-01 0.243D+00-0.174D-01 0.756D+0 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.95D-03 MaxDP=4.05D-01 DE=-4.01D-01 OVMax= 6.90D-02 | RMSDP=3.96D-03 MaxDP=4.07D-01 DE=-4.01D-01 OVMax= 6.90D-02 Cycle 6 Pass 1 IDiag 1: Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 9.83D-01 1.44D-01 5.47D-01 4.78D- | RMSU= 1.59D-03 CP: 9.83D-01 1.43D-01 5.46D-01 4.78D- E= -613.619086877294 Delta-E= -0.014191759106 Rise | E= -613.619123980574 Delta-E= -0.014197388390 Rise DIIS: error= 1.49D-03 at cycle 6 NSaved= 6. DIIS: error= 1.49D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -613.619086877294 IErMin= 6 E | NSaved= 6 IEnMin= 6 EnMin= -613.619123980574 IErMin= 6 E ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 B ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 B IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: -0.893D-02 0.201D-01 0.105D+00-0.527D-01 0.511D+0 Coeff-Com: -0.893D-02 0.201D-01 0.105D+00-0.527D-01 0.511D+0 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.124D-0 | Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D-0 Coeff: -0.880D-02 0.198D-01 0.103D+00-0.519D-01 0.504D+0 | Coeff: -0.879D-02 0.198D-01 0.103D+00-0.519D-01 0.504D+0 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=2.01D-01 DE=-1.42D-02 OVMax= 3.21D-02 | RMSDP=1.85D-03 MaxDP=2.01D-01 DE=-1.42D-02 OVMax= 3.22D-02 Cycle 7 Pass 1 IDiag 1: Cycle 7 Pass 1 IDiag 1: RMSU= 2.93D-04 CP: 1.01D+00 1.90D-01 5.64D-01 4.53D- | RMSU= 2.94D-04 CP: 1.01D+00 1.89D-01 5.63D-01 4.53D- CP: 5.88D-01 | CP: 5.89D-01 E= -613.621301122314 Delta-E= -0.002214245020 Rise | E= -613.621340180721 Delta-E= -0.002216200147 Rise DIIS: error= 3.21D-04 at cycle 7 NSaved= 7. | DIIS: error= 3.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -613.621301122314 IErMin= 7 E | NSaved= 7 IEnMin= 7 EnMin= -613.621340180721 IErMin= 7 E ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 B | ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 B IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 | IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.438D-02 0.984D-02 0.462D-01-0.277D-01 0.234D+0 | Coeff-Com: -0.438D-02 0.983D-02 0.462D-01-0.277D-01 0.234D+0 Coeff-Com: 0.517D+00 Coeff-Com: 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0 Coeff-En: 0.100D+01 Coeff-En: 0.100D+01 Coeff: -0.437D-02 0.981D-02 0.460D-01-0.276D-01 0.234D+0 | Coeff: -0.437D-02 0.980D-02 0.460D-01-0.276D-01 0.234D+0 Coeff: 0.518D+00 Coeff: 0.518D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=1.87D-02 DE=-2.21D-03 OVMax= 4.87D-03 | RMSDP=2.32D-04 MaxDP=1.87D-02 DE=-2.22D-03 OVMax= 4.87D-03 Cycle 8 Pass 1 IDiag 1: Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.01D+00 1.88D-01 5.55D-01 4.56D- | RMSU= 1.19D-04 CP: 1.01D+00 1.87D-01 5.54D-01 4.56D- CP: 5.85D-01 5.99D-01 | CP: 5.86D-01 5.99D-01 E= -613.621363784131 Delta-E= -0.000062661817 Rise | E= -613.621402882576 Delta-E= -0.000062701855 Rise DIIS: error= 1.42D-04 at cycle 8 NSaved= 8. DIIS: error= 1.42D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -613.621363784131 IErMin= 8 E | NSaved= 8 IEnMin= 8 EnMin= -613.621402882576 IErMin= 8 E ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 B ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 B IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.217D-03 0.139D-02 0.510D-02-0.525D-02 0.226D-0 | Coeff-Com: -0.217D-03 0.139D-02 0.511D-02-0.525D-02 0.227D-0 Coeff-Com: 0.338D+00 0.612D+00 Coeff-Com: 0.338D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0 Coeff-En: 0.217D+00 0.783D+00 Coeff-En: 0.217D+00 0.783D+00 Coeff: -0.217D-03 0.139D-02 0.510D-02-0.524D-02 0.226D-0 Coeff: -0.217D-03 0.139D-02 0.510D-02-0.524D-02 0.226D-0 Coeff: 0.338D+00 0.612D+00 Coeff: 0.338D+00 0.612D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=8.66D-03 DE=-6.27D-05 OVMax= 2.06D-03 | RMSDP=1.13D-04 MaxDP=8.68D-03 DE=-6.27D-05 OVMax= 2.06D-03 Cycle 9 Pass 1 IDiag 1: Cycle 9 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.01D+00 1.90D-01 5.59D-01 4.53D- | RMSU= 4.02D-05 CP: 1.01D+00 1.89D-01 5.58D-01 4.53D- CP: 5.75D-01 7.36D-01 7.28D-01 | CP: 5.76D-01 7.37D-01 7.29D-01 E= -613.621384289805 Delta-E= -0.000020505674 Rise | E= -613.621423396384 Delta-E= -0.000020513808 Rise DIIS: error= 4.24D-05 at cycle 9 NSaved= 9. | DIIS: error= 4.25D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -613.621384289805 IErMin= 9 E | NSaved= 9 IEnMin= 9 EnMin= -613.621423396384 IErMin= 9 E ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 B | ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.465D-03-0.669D-03-0.526D-03-0.709D-0 | Coeff-Com: 0.315D-03-0.465D-03-0.667D-03-0.527D-03-0.708D-0 Coeff-Com: 0.182D+00 0.391D+00 0.439D+00 Coeff-Com: 0.182D+00 0.391D+00 0.439D+00 Coeff: 0.315D-03-0.465D-03-0.669D-03-0.526D-03-0.709D-0 | Coeff: 0.315D-03-0.465D-03-0.667D-03-0.527D-03-0.708D-0 Coeff: 0.182D+00 0.391D+00 0.439D+00 Coeff: 0.182D+00 0.391D+00 0.439D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=8.92D-04 DE=-2.05D-05 OVMax= 5.12D-04 | RMSDP=2.16D-05 MaxDP=8.93D-04 DE=-2.05D-05 OVMax= 5.12D-04 Cycle 10 Pass 1 IDiag 1: Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 1.48D-05 CP: 1.01D+00 1.89D-01 5.57D-01 4.53D- CP: 5.74D-01 7.48D-01 7.74D-01 7.28D- | CP: 5.74D-01 7.48D-01 7.74D-01 7.27D- E= -613.621386188079 Delta-E= -0.000001898274 Rise | E= -613.621425297075 Delta-E= -0.000001900691 Rise DIIS: error= 8.42D-06 at cycle 10 NSaved= 10. DIIS: error= 8.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -613.621386188079 IErMin=10 E | NSaved=10 IEnMin=10 EnMin= -613.621425297075 IErMin=10 E ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 B ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.611D-0 | Coeff-Com: 0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.610D-0 Coeff-Com: 0.471D-01 0.106D+00 0.224D+00 0.633D+00 Coeff-Com: 0.471D-01 0.106D+00 0.224D+00 0.633D+00 Coeff: 0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.611D-0 | Coeff: 0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.610D-0 Coeff: 0.471D-01 0.106D+00 0.224D+00 0.633D+00 Coeff: 0.471D-01 0.106D+00 0.224D+00 0.633D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.31D-03 DE=-1.90D-06 OVMax= 2.23D-04 RMSDP=1.36D-05 MaxDP=1.31D-03 DE=-1.90D-06 OVMax= 2.23D-04 Cycle 11 Pass 1 IDiag 1: Cycle 11 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 4.25D-06 CP: 1.01D+00 1.88D-01 5.58D-01 4.53D- CP: 5.77D-01 7.51D-01 7.71D-01 7.06D- | CP: 5.78D-01 7.51D-01 7.72D-01 7.06D- E= -613.621386322536 Delta-E= -0.000000134457 Rise | E= -613.621425431487 Delta-E= -0.000000134411 Rise DIIS: error= 3.37D-06 at cycle 11 NSaved= 11. DIIS: error= 3.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -613.621386322536 IErMin=11 E | NSaved=11 IEnMin=11 EnMin= -613.621425431487 IErMin=11 E ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 B ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0 Coeff-Com: 0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0 Coeff-Com: 0.861D-02 0.170D-01 0.692D-01 0.277D+00 0.633D+0 | Coeff-Com: 0.862D-02 0.171D-01 0.692D-01 0.277D+00 0.633D+0 Coeff: 0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0 Coeff: 0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0 Coeff: 0.861D-02 0.170D-01 0.692D-01 0.277D+00 0.633D+0 | Coeff: 0.862D-02 0.171D-01 0.692D-01 0.277D+00 0.633D+0 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.06D-04 DE=-1.34D-07 OVMax= 4.74D-05 | RMSDP=3.17D-06 MaxDP=2.07D-04 DE=-1.34D-07 OVMax= 4.74D-05 Cycle 12 Pass 1 IDiag 1: Cycle 12 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 1.89D-06 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.50D-01 7.75D-01 7.22D- | CP: 5.77D-01 7.50D-01 7.76D-01 7.21D- CP: 1.05D+00 CP: 1.05D+00 E= -613.621386333573 Delta-E= -0.000000011037 Rise | E= -613.621425442544 Delta-E= -0.000000011057 Rise DIIS: error= 2.48D-06 at cycle 12 NSaved= 12. DIIS: error= 2.48D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -613.621386333573 IErMin=12 E | NSaved=12 IEnMin=12 EnMin= -613.621425442544 IErMin=12 E ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 B ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.396D-04-0.138D-03 0.385D-04-0.150D-0 | Coeff-Com: -0.162D-04 0.396D-04-0.139D-03 0.386D-04-0.151D-0 Coeff-Com: -0.290D-02-0.101D-01-0.363D-02 0.308D-01 0.329D+0 | Coeff-Com: -0.290D-02-0.101D-01-0.362D-02 0.309D-01 0.329D+0 Coeff: -0.162D-04 0.396D-04-0.138D-03 0.385D-04-0.150D-0 | Coeff: -0.162D-04 0.396D-04-0.139D-03 0.386D-04-0.151D-0 Coeff: -0.290D-02-0.101D-01-0.363D-02 0.308D-01 0.329D+0 | Coeff: -0.290D-02-0.101D-01-0.362D-02 0.309D-01 0.329D+0 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.85D-04 DE=-1.10D-08 OVMax= 2.96D-05 | RMSDP=1.68D-06 MaxDP=1.85D-04 DE=-1.11D-08 OVMax= 2.96D-05 Cycle 13 Pass 1 IDiag 1: Cycle 13 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 8.93D-07 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.73D-01 7.30D- | CP: 5.77D-01 7.52D-01 7.73D-01 7.29D- CP: 1.02D+00 7.52D-01 CP: 1.02D+00 7.52D-01 E= -613.621386336648 Delta-E= -0.000000003075 Rise | E= -613.621425445608 Delta-E= -0.000000003064 Rise DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -613.621386336648 IErMin=13 E | NSaved=13 IEnMin=13 EnMin= -613.621425445608 IErMin=13 E ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 B ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.382D-04-0.153D-04-0.575D-05 0.207D-0 | Coeff-Com: -0.166D-04 0.381D-04-0.154D-04-0.573D-05 0.207D-0 Coeff-Com: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0 Coeff-Com: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0 Coeff-Com: 0.550D+00 Coeff-Com: 0.550D+00 Coeff: -0.166D-04 0.382D-04-0.153D-04-0.575D-05 0.207D-0 | Coeff: -0.166D-04 0.381D-04-0.154D-04-0.573D-05 0.207D-0 Coeff: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0 Coeff: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0 Coeff: 0.550D+00 Coeff: 0.550D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=3.89D-05 DE=-3.08D-09 OVMax= 1.00D-05 | RMSDP=5.29D-07 MaxDP=3.91D-05 DE=-3.06D-09 OVMax= 1.00D-05 Cycle 14 Pass 1 IDiag 1: Cycle 14 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 2.41D-07 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.74D-01 7.28D- | CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 1.06D+00 8.74D-01 7.06D-01 | CP: 1.06D+00 8.75D-01 7.07D-01 E= -613.621386337023 Delta-E= -0.000000000375 Rise | E= -613.621425445998 Delta-E= -0.000000000390 Rise DIIS: error= 3.62D-07 at cycle 14 NSaved= 14. DIIS: error= 3.62D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -613.621386337023 IErMin=14 E | NSaved=14 IEnMin=14 EnMin= -613.621425445998 IErMin=14 E ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 B ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-05 0.157D-04 0.744D-05-0.735D-05 0.114D-0 | Coeff-Com: -0.681D-05 0.157D-04 0.743D-05-0.734D-05 0.114D-0 Coeff-Com: -0.743D-03-0.250D-02-0.418D-02-0.731D-02 0.934D-0 | Coeff-Com: -0.743D-03-0.249D-02-0.418D-02-0.731D-02 0.935D-0 Coeff-Com: 0.293D+00 0.605D+00 Coeff-Com: 0.293D+00 0.605D+00 Coeff: -0.681D-05 0.157D-04 0.744D-05-0.735D-05 0.114D-0 | Coeff: -0.681D-05 0.157D-04 0.743D-05-0.734D-05 0.114D-0 Coeff: -0.743D-03-0.250D-02-0.418D-02-0.731D-02 0.934D-0 | Coeff: -0.743D-03-0.249D-02-0.418D-02-0.731D-02 0.935D-0 Coeff: 0.293D+00 0.605D+00 Coeff: 0.293D+00 0.605D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=4.54D-05 DE=-3.75D-10 OVMax= 2.64D-06 | RMSDP=3.42D-07 MaxDP=4.54D-05 DE=-3.90D-10 OVMax= 2.64D-06 Cycle 15 Pass 1 IDiag 1: Cycle 15 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 9.32D-08 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 1.07D+00 8.47D-01 7.49D-01 9.51D- | CP: 1.07D+00 8.48D-01 7.50D-01 9.51D- E= -613.621386337062 Delta-E= -0.000000000038 Rise | E= -613.621425446035 Delta-E= -0.000000000037 Rise DIIS: error= 5.04D-08 at cycle 15 NSaved= 15. DIIS: error= 5.04D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -613.621386337062 IErMin=15 E | NSaved=15 IEnMin=15 EnMin= -613.621425446035 IErMin=15 E ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 B ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.258D-05 0.516D-05-0.255D-05 0.254D-0 | Coeff-Com: -0.101D-05 0.259D-05 0.516D-05-0.255D-05 0.254D-0 Coeff-Com: -0.926D-04-0.392D-03-0.790D-03-0.142D-02-0.771D-0 | Coeff-Com: -0.928D-04-0.393D-03-0.792D-03-0.142D-02-0.770D-0 Coeff-Com: 0.553D-01 0.215D+00 0.735D+00 | Coeff-Com: 0.554D-01 0.215D+00 0.735D+00 Coeff: -0.100D-05 0.258D-05 0.516D-05-0.255D-05 0.254D-0 | Coeff: -0.101D-05 0.259D-05 0.516D-05-0.255D-05 0.254D-0 Coeff: -0.926D-04-0.392D-03-0.790D-03-0.142D-02-0.771D-0 | Coeff: -0.928D-04-0.393D-03-0.792D-03-0.142D-02-0.770D-0 Coeff: 0.553D-01 0.215D+00 0.735D+00 | Coeff: 0.554D-01 0.215D+00 0.735D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=3.27D-06 DE=-3.84D-11 OVMax= 1.01D-06 | RMSDP=5.87D-08 MaxDP=3.30D-06 DE=-3.71D-11 OVMax= 1.01D-06 Cycle 16 Pass 1 IDiag 1: Cycle 16 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 2.65D-08 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 1.07D+00 8.57D-01 7.75D-01 9.72D- | CP: 1.07D+00 8.58D-01 7.76D-01 9.71D- E= -613.621386337060 Delta-E= 0.000000000001 Rise | E= -613.621425446027 Delta-E= 0.000000000008 Rise DIIS: error= 2.03D-08 at cycle 16 NSaved= 16. DIIS: error= 2.03D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -613.621386337062 IErMin=16 E | NSaved=16 IEnMin=15 EnMin= -613.621425446035 IErMin=16 E ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 B ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-06-0.925D-06 0.220D-05-0.307D-06 0.380D-0 | Coeff-Com: 0.348D-06-0.922D-06 0.220D-05-0.309D-06 0.399D-0 Coeff-Com: 0.452D-04 0.657D-04 0.944D-04 0.384D-03-0.393D-0 | Coeff-Com: 0.451D-04 0.654D-04 0.940D-04 0.383D-03-0.393D-0 Coeff-Com: -0.576D-02 0.260D-01 0.326D+00 0.664D+00 | Coeff-Com: -0.572D-02 0.261D-01 0.327D+00 0.664D+00 Coeff: 0.349D-06-0.925D-06 0.220D-05-0.307D-06 0.380D-0 | Coeff: 0.348D-06-0.922D-06 0.220D-05-0.309D-06 0.399D-0 Coeff: 0.452D-04 0.657D-04 0.944D-04 0.384D-03-0.393D-0 | Coeff: 0.451D-04 0.654D-04 0.940D-04 0.383D-03-0.393D-0 Coeff: -0.576D-02 0.260D-01 0.326D+00 0.664D+00 | Coeff: -0.572D-02 0.261D-01 0.327D+00 0.664D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=3.84D-06 DE= 1.14D-12 OVMax= 3.26D-07 | RMSDP=3.67D-08 MaxDP=3.84D-06 DE= 7.50D-12 OVMax= 3.26D-07 Cycle 17 Pass 1 IDiag 1: Cycle 17 Pass 1 IDiag 1: RMSU= 9.59D-09 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 9.61D-09 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.73D-01 7.27D- | CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 1.07D+00 8.53D-01 7.76D-01 9.72D- | CP: 1.07D+00 8.54D-01 7.76D-01 9.71D- CP: 1.05D+00 CP: 1.05D+00 E= -613.621386337075 Delta-E= -0.000000000015 Rise | E= -613.621425446053 Delta-E= -0.000000000025 Rise DIIS: error= 8.84D-09 at cycle 17 NSaved= 17. | DIIS: error= 8.85D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -613.621386337075 IErMin=17 E | NSaved=17 IEnMin=17 EnMin= -613.621425446053 IErMin=17 E ErrMax= 8.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 B | ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0 Coeff-Com: 0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0 Coeff-Com: 0.290D-04 0.761D-04 0.141D-03 0.404D-03-0.831D-0 | Coeff-Com: 0.291D-04 0.761D-04 0.141D-03 0.404D-03-0.832D-0 Coeff-Com: -0.122D-01-0.229D-01 0.401D-01 0.296D+00 0.704D+0 | Coeff-Com: -0.122D-01-0.230D-01 0.401D-01 0.296D+00 0.705D+0 Coeff: 0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0 Coeff: 0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0 Coeff: 0.290D-04 0.761D-04 0.141D-03 0.404D-03-0.831D-0 | Coeff: 0.291D-04 0.761D-04 0.141D-03 0.404D-03-0.832D-0 Coeff: -0.122D-01-0.229D-01 0.401D-01 0.296D+00 0.704D+0 | Coeff: -0.122D-01-0.230D-01 0.401D-01 0.296D+00 0.705D+0 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=8.91D-07 DE=-1.48D-11 OVMax= 1.57D-07 | RMSDP=1.03D-08 MaxDP=8.90D-07 DE=-2.55D-11 OVMax= 1.58D-07 Cycle 18 Pass 1 IDiag 1: Cycle 18 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.01D+00 1.89D-01 5.59D-01 4.53D- | RMSU= 2.77D-09 CP: 1.01D+00 1.88D-01 5.57D-01 4.53D- CP: 5.77D-01 7.52D-01 7.73D-01 7.27D- | CP: 5.77D-01 7.52D-01 7.74D-01 7.27D- CP: 1.07D+00 8.53D-01 7.77D-01 9.80D- | CP: 1.07D+00 8.54D-01 7.78D-01 9.79D- CP: 1.10D+00 1.03D+00 CP: 1.10D+00 1.03D+00 E= -613.621386337061 Delta-E= 0.000000000015 Rise | E= -613.621425446031 Delta-E= 0.000000000021 Rise DIIS: error= 2.57D-09 at cycle 18 NSaved= 18. DIIS: error= 2.57D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -613.621386337075 IErMin=18 E | NSaved=18 IEnMin=17 EnMin= -613.621425446053 IErMin=18 E ErrMax= 2.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-15 B | ErrMax= 2.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-15 B IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-06-0.268D-06 0.487D-07 0.907D-07-0.141D-0 | Coeff-Com: 0.139D-06-0.268D-06 0.489D-07 0.907D-07-0.141D-0 Coeff-Com: 0.764D-05 0.191D-04 0.393D-04 0.144D-03 0.111D-0 | Coeff-Com: 0.765D-05 0.191D-04 0.393D-04 0.144D-03 0.110D-0 Coeff-Com: -0.339D-02-0.920D-02-0.655D-02 0.585D-01 0.296D+0 | Coeff-Com: -0.340D-02-0.921D-02-0.653D-02 0.585D-01 0.297D+0 Coeff: 0.139D-06-0.268D-06 0.487D-07 0.907D-07-0.141D-0 | Coeff: 0.139D-06-0.268D-06 0.489D-07 0.907D-07-0.141D-0 Coeff: 0.764D-05 0.191D-04 0.393D-04 0.144D-03 0.111D-0 | Coeff: 0.765D-05 0.191D-04 0.393D-04 0.144D-03 0.110D-0 Coeff: -0.339D-02-0.920D-02-0.655D-02 0.585D-01 0.296D+0 | Coeff: -0.340D-02-0.921D-02-0.653D-02 0.585D-01 0.297D+0 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=1.90D-07 DE= 1.46D-11 OVMax= 2.65D-08 | RMSDP=2.48D-09 MaxDP=1.81D-07 DE= 2.14D-11 OVMax= 2.65D-08 SCF Done: E(RB3LYP) = -613.621386337 A.U. after 18 c | SCF Done: E(RB3LYP) = -613.621425446 A.U. after 18 c NFock= 18 Conv=0.25D-08 -V/T= 2.0098 NFock= 18 Conv=0.25D-08 -V/T= 2.0098 KE= 6.076802317978D+02 PE=-3.304611718755D+03 EE= 1.13327067 | KE= 6.076801358457D+02 PE=-3.304611298029D+03 EE= 1.13327031 Leave Link 502 at Wed Apr 19 20:05:11 2017, MaxMem= 131072 | Leave Link 502 at Wed Apr 19 23:52:06 2017, MaxMem= 131072 (Enter /usr/g16/l801.exe) | (Enter /usr/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NBasis= 360 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 360 NOA= 53 NOB= 53 NVA= 307 NVB= 307 NROrb= 360 NOA= 53 NOB= 53 NVA= 307 NVB= 307 **** Warning!!: The largest alpha MO coefficient is 0.14193 | **** Warning!!: The largest alpha MO coefficient is 0.14191
また、構造最適化に要したサイクル数は、g16 と g09 で ±1 cycle くらいの差なので、ほぼ同じと見なして良さそうです。どちらが早いかはその時により異なります。
これだけ見ると、g16 になってもあまり高速化されてなさそうな印象を受けますが、最初の vector の計算は g16 の方が圧倒的に収束が早かったです。（今回はcalcfc を指定しました。）
There are 93 degrees of freedom in the 1st order There are 93 degrees of freedom in the 1st order 87 vectors produced by pass 0 Test12= 1.75D-14 1.08D-09 | 89 vectors produced by pass 0 Test12= 1.75D-14 1.08D-09 AX will form 87 AO Fock derivatives at one time. | AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.75D-14 1.08D-09 | 87 vectors produced by pass 1 Test12= 1.75D-14 1.08D-09 87 vectors produced by pass 2 Test12= 1.75D-14 1.08D-09 | 87 vectors produced by pass 2 Test12= 1.75D-14 1.08D-09 87 vectors produced by pass 3 Test12= 1.75D-14 1.08D-09 | 87 vectors produced by pass 3 Test12= 1.75D-14 1.08D-09 87 vectors produced by pass 4 Test12= 1.75D-14 1.08D-09 | 87 vectors produced by pass 4 Test12= 1.75D-14 1.08D-09 81 vectors produced by pass 5 Test12= 1.75D-14 1.08D-09 | 82 vectors produced by pass 5 Test12= 1.75D-14 1.08D-09 17 vectors produced by pass 6 Test12= 1.75D-14 1.08D-09 | 55 vectors produced by pass 6 Test12= 1.75D-14 1.08D-09 5 vectors produced by pass 7 Test12= 1.75D-14 1.08D-09 | 21 vectors produced by pass 7 Test12= 1.75D-14 1.08D-09 3 vectors produced by pass 8 Test12= 1.75D-14 1.08D-09 | 16 vectors produced by pass 8 Test12= 1.75D-14 1.08D-09 3 vectors produced by pass 9 Test12= 1.75D-14 1.08D-09 | 16 vectors produced by pass 9 Test12= 1.75D-14 1.08D-09 2 vectors produced by pass 10 Test12= 1.75D-14 1.08D-09 | 15 vectors produced by pass 10 Test12= 1.75D-14 1.08D-09 InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 | 15 vectors produced by pass 11 Test12= 1.75D-14 1.08D-09 Solved reduced A of dimension 546 with 93 vectors. | 15 vectors produced by pass 12 Test12= 1.75D-14 1.08D-09 > 12 vectors produced by pass 13 Test12= 1.75D-14 1.08D-09 > 12 vectors produced by pass 14 Test12= 1.75D-14 1.08D-09 > 10 vectors produced by pass 15 Test12= 1.75D-14 1.08D-09 > 9 vectors produced by pass 16 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 17 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 18 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 19 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 20 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 21 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 22 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 23 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 24 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 25 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 26 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 27 Test12= 1.75D-14 1.08D-09 > 7 vectors produced by pass 28 Test12= 1.75D-14 1.08D-09 > 6 vectors produced by pass 29 Test12= 1.75D-14 1.08D-09 > 6 vectors produced by pass 30 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 31 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 32 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 33 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 34 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 35 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 36 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 37 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 38 Test12= 1.75D-14 1.08D-09 > 4 vectors produced by pass 39 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 40 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 41 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 42 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 43 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 44 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 45 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 46 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 47 Test12= 1.75D-14 1.08D-09 > 3 vectors produced by pass 48 Test12= 1.75D-14 1.08D-09 > 2 vectors produced by pass 49 Test12= 1.75D-14 1.08D-09 > InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 > Solved reduced A of dimension 876 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Apr 19 20:19:54 2017, MaxMem= 131072 | Leave Link 1002 at Thu Apr 20 00:10:57 2017, MaxMem= 131072 (Enter /usr/g16/l601.exe) | (Enter /usr/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 I Copying SCF densities to generalized density rwf, IOpCl= 0 I
g09 で 49 サイクルもかかっているのに、g16 では 10 サイクルで収束しました。
最後に、Optimized Parameter を比較すると g16 と g09 で広範囲にわたり差があります。小数点以下の誤差ですが、少し気になります。
---------------------------- ---------------------------- ! Optimized Parameters ! ! Optimized Parameters ! ! (Angstroms and Degrees) ! ! (Angstroms and Degrees) ! -------------------------- ------ -------------------------- ------ ! Name Definition Value Derivative In ! Name Definition Value Derivative In ------------------------------------------------------------ ------------------------------------------------------------ ! R1 R(1,2) 1.2781 -DE/DX = 0 | ! R1 R(1,2) 1.278 -DE/DX = 0 ! R2 R(1,15) 1.5465 -DE/DX = 0 | ! R2 R(1,15) 1.5469 -DE/DX = 0 ! R3 R(1,16) 1.4965 -DE/DX = 0 ! R3 R(1,16) 1.4965 -DE/DX = 0 ! R4 R(2,3) 1.3138 -DE/DX = 0 ! R4 R(2,3) 1.3138 -DE/DX = 0 ! R5 R(3,4) 1.4073 -DE/DX = 0 ! R5 R(3,4) 1.4073 -DE/DX = 0 ! R6 R(3,21) 1.2551 -DE/DX = 0 | ! R6 R(3,21) 1.2548 -DE/DX = 0 ! R7 R(4,5) 1.4095 -DE/DX = 0 | ! R7 R(4,5) 1.4094 -DE/DX = 0 ! R8 R(4,6) 1.4099 -DE/DX = 0 ! R8 R(4,6) 1.4099 -DE/DX = 0 ! R9 R(5,7) 1.3901 -DE/DX = 0 | ! R9 R(5,7) 1.3902 -DE/DX = 0 ! R10 R(5,8) 1.0844 -DE/DX = 0 ! R10 R(5,8) 1.0844 -DE/DX = 0 ! R11 R(6,9) 1.3894 -DE/DX = 0 | ! R11 R(6,9) 1.3893 -DE/DX = 0 ! R12 R(6,10) 1.0857 -DE/DX = 0 ! R12 R(6,10) 1.0857 -DE/DX = 0 ! R13 R(7,11) 1.4023 -DE/DX = 0 | ! R13 R(7,11) 1.4022 -DE/DX = 0 ! R14 R(7,12) 1.085 -DE/DX = 0 ! R14 R(7,12) 1.085 -DE/DX = 0 ! R15 R(9,11) 1.4018 -DE/DX = 0 ! R15 R(9,11) 1.4018 -DE/DX = 0 ! R16 R(9,13) 1.0848 -DE/DX = 0 ! R16 R(9,13) 1.0848 -DE/DX = 0 ! R17 R(11,14) 1.0855 -DE/DX = 0 ! R17 R(11,14) 1.0855 -DE/DX = 0 ! R18 R(15,20) 1.509 -DE/DX = 0 | ! R18 R(15,20) 1.5092 -DE/DX = 0 ! R19 R(15,26) 1.0976 -DE/DX = 0 ! R19 R(15,26) 1.0976 -DE/DX = 0 ! R20 R(15,28) 1.5626 -DE/DX = 0 | ! R20 R(15,28) 1.5628 -DE/DX = 0 ! R21 R(16,17) 1.0956 -DE/DX = 0 | ! R21 R(16,17) 1.0955 -DE/DX = 0 ! R22 R(16,18) 1.0966 -DE/DX = 0 | ! R22 R(16,18) 1.0967 -DE/DX = 0 ! R23 R(16,19) 1.0905 -DE/DX = 0 ! R23 R(16,19) 1.0905 -DE/DX = 0 ! R24 R(20,21) 1.3369 -DE/DX = 0 | ! R24 R(20,21) 1.3365 -DE/DX = 0 ! R25 R(20,22) 1.4548 -DE/DX = 0 ! R25 R(20,22) 1.4548 -DE/DX = 0 ! R26 R(20,27) 1.0932 -DE/DX = 0 ! R26 R(20,27) 1.0932 -DE/DX = 0 ! R27 R(22,23) 1.3554 -DE/DX = 0 ! R27 R(22,23) 1.3554 -DE/DX = 0 ! R28 R(22,24) 1.0838 -DE/DX = 0 ! R28 R(22,24) 1.0838 -DE/DX = 0 ! R29 R(23,25) 1.0853 -DE/DX = 0 ! R29 R(23,25) 1.0853 -DE/DX = 0 ! R30 R(23,28) 1.5013 -DE/DX = 0 | ! R30 R(23,28) 1.5012 -DE/DX = 0 ! R31 R(28,29) 1.0957 -DE/DX = 0 | ! R31 R(28,29) 1.0956 -DE/DX = 0 ! R32 R(28,30) 1.0988 -DE/DX = 0 | ! R32 R(28,30) 1.0989 -DE/DX = 0 ! A1 A(2,1,15) 120.3159 -DE/DX = 0 | ! A1 A(2,1,15) 120.3319 -DE/DX = 0 ! A2 A(2,1,16) 120.7007 -DE/DX = 0 | ! A2 A(2,1,16) 120.7074 -DE/DX = 0 ! A3 A(15,1,16) 118.983 -DE/DX = 0 | ! A3 A(15,1,16) 118.9603 -DE/DX = 0 ! A4 A(1,2,3) 126.076 -DE/DX = 0 | ! A4 A(1,2,3) 126.081 -DE/DX = 0 ! A5 A(2,3,4) 118.2699 -DE/DX = 0 | ! A5 A(2,3,4) 118.2819 -DE/DX = 0 ! A6 A(2,3,21) 106.4974 -DE/DX = 0 | ! A6 A(2,3,21) 106.4607 -DE/DX = 0 ! A7 A(4,3,21) 110.9882 -DE/DX = 0 | ! A7 A(4,3,21) 110.8722 -DE/DX = 0 ! A8 A(3,4,5) 123.1933 -DE/DX = 0 | ! A8 A(3,4,5) 123.2064 -DE/DX = 0 ! A9 A(3,4,6) 115.9886 -DE/DX = 0 | ! A9 A(3,4,6) 115.9761 -DE/DX = 0 ! A10 A(5,4,6) 120.8119 -DE/DX = 0 | ! A10 A(5,4,6) 120.8135 -DE/DX = 0 ! A11 A(4,5,7) 119.0668 -DE/DX = 0 | ! A11 A(4,5,7) 119.0755 -DE/DX = 0 ! A12 A(4,5,8) 120.0833 -DE/DX = 0 | ! A12 A(4,5,8) 120.0714 -DE/DX = 0 ! A13 A(7,5,8) 120.8085 -DE/DX = 0 | ! A13 A(7,5,8) 120.8131 -DE/DX = 0 ! A14 A(4,6,9) 119.446 -DE/DX = 0 | ! A14 A(4,6,9) 119.4374 -DE/DX = 0 ! A15 A(4,6,10) 119.4206 -DE/DX = 0 | ! A15 A(4,6,10) 119.425 -DE/DX = 0 ! A16 A(9,6,10) 121.1275 -DE/DX = 0 | ! A16 A(9,6,10) 121.1321 -DE/DX = 0 ! A17 A(5,7,11) 120.2207 -DE/DX = 0 | ! A17 A(5,7,11) 120.2121 -DE/DX = 0 ! A18 A(5,7,12) 119.8001 -DE/DX = 0 | ! A18 A(5,7,12) 119.8013 -DE/DX = 0 ! A19 A(11,7,12) 119.9783 -DE/DX = 0 | ! A19 A(11,7,12) 119.9857 -DE/DX = 0 ! A20 A(6,9,11) 119.8766 -DE/DX = 0 | ! A20 A(6,9,11) 119.8871 -DE/DX = 0 ! A21 A(6,9,13) 119.9575 -DE/DX = 0 | ! A21 A(6,9,13) 119.9522 -DE/DX = 0 ! A22 A(11,9,13) 120.1576 -DE/DX = 0 | ! A22 A(11,9,13) 120.1527 -DE/DX = 0 ! A23 A(7,11,9) 120.5685 -DE/DX = 0 | ! A23 A(7,11,9) 120.5651 -DE/DX = 0 ! A24 A(7,11,14) 119.6904 -DE/DX = 0 | ! A24 A(7,11,14) 119.6993 -DE/DX = 0 ! A25 A(9,11,14) 119.7377 -DE/DX = 0 | ! A25 A(9,11,14) 119.7322 -DE/DX = 0 ! A26 A(1,15,20) 113.7738 -DE/DX = 0 | ! A26 A(1,15,20) 113.7364 -DE/DX = 0 ! A27 A(1,15,26) 104.2248 -DE/DX = 0 | ! A27 A(1,15,26) 104.2642 -DE/DX = 0 ! A28 A(1,15,28) 113.1423 -DE/DX = 0 | ! A28 A(1,15,28) 113.0294 -DE/DX = 0 ! A29 A(20,15,26) 109.7928 -DE/DX = 0 | ! A29 A(20,15,26) 109.8724 -DE/DX = 0 ! A30 A(20,15,28) 104.8651 -DE/DX = 0 | ! A30 A(20,15,28) 104.8486 -DE/DX = 0 ! A31 A(26,15,28) 111.1628 -DE/DX = 0 | ! A31 A(26,15,28) 111.2185 -DE/DX = 0 ! A32 A(1,16,17) 110.7372 -DE/DX = 0 | ! A32 A(1,16,17) 110.7309 -DE/DX = 0 ! A33 A(1,16,18) 109.9466 -DE/DX = 0 | ! A33 A(1,16,18) 109.9596 -DE/DX = 0 ! A34 A(1,16,19) 110.814 -DE/DX = 0 | ! A34 A(1,16,19) 110.8096 -DE/DX = 0 ! A35 A(17,16,18) 107.1434 -DE/DX = 0 | ! A35 A(17,16,18) 107.1384 -DE/DX = 0 ! A36 A(17,16,19) 109.5142 -DE/DX = 0 | ! A36 A(17,16,19) 109.5255 -DE/DX = 0 ! A37 A(18,16,19) 108.5901 -DE/DX = 0 | ! A37 A(18,16,19) 108.5815 -DE/DX = 0 ! A38 A(15,20,21) 102.4969 -DE/DX = 0 | ! A38 A(15,20,21) 102.526 -DE/DX = 0 ! A39 A(15,20,22) 108.5083 -DE/DX = 0 | ! A39 A(15,20,22) 108.4941 -DE/DX = 0 ! A40 A(15,20,27) 119.5588 -DE/DX = 0 | ! A40 A(15,20,27) 119.5797 -DE/DX = 0 ! A41 A(21,20,22) 109.2657 -DE/DX = 0 | ! A41 A(21,20,22) 109.2077 -DE/DX = 0 ! A42 A(21,20,27) 92.8288 -DE/DX = 0 | ! A42 A(21,20,27) 92.84 -DE/DX = 0 ! A43 A(22,20,27) 120.6577 -DE/DX = 0 | ! A43 A(22,20,27) 120.6641 -DE/DX = 0 ! A44 A(3,21,20) 148.4114 -DE/DX = 0 | ! A44 A(3,21,20) 148.3471 -DE/DX = 0 ! A45 A(20,22,23) 110.3174 -DE/DX = 0 | ! A45 A(20,22,23) 110.3201 -DE/DX = 0 ! A46 A(20,22,24) 124.0298 -DE/DX = 0 | ! A46 A(20,22,24) 124.0322 -DE/DX = 0 ! A47 A(23,22,24) 125.6426 -DE/DX = 0 | ! A47 A(23,22,24) 125.6366 -DE/DX = 0 ! A48 A(22,23,25) 124.9266 -DE/DX = 0 | ! A48 A(22,23,25) 124.9171 -DE/DX = 0 ! A49 A(22,23,28) 112.4542 -DE/DX = 0 | ! A49 A(22,23,28) 112.4516 -DE/DX = 0 ! A50 A(25,23,28) 122.4935 -DE/DX = 0 | ! A50 A(25,23,28) 122.4959 -DE/DX = 0 ! A51 A(15,28,23) 103.7045 -DE/DX = 0 | ! A51 A(15,28,23) 103.6839 -DE/DX = 0 ! A52 A(15,28,29) 113.7512 -DE/DX = 0 | ! A52 A(15,28,29) 113.8345 -DE/DX = 0 ! A53 A(15,28,30) 110.9382 -DE/DX = 0 | ! A53 A(15,28,30) 110.8388 -DE/DX = 0 ! A54 A(23,28,29) 112.3816 -DE/DX = 0 | ! A54 A(23,28,29) 112.5099 -DE/DX = 0 ! A55 A(23,28,30) 110.1396 -DE/DX = 0 | ! A55 A(23,28,30) 110.0476 -DE/DX = 0 ! A56 A(29,28,30) 106.0115 -DE/DX = 0 | ! A56 A(29,28,30) 106.0038 -DE/DX = 0 ! D1 D(15,1,2,3) -12.6809 -DE/DX = 0 | ! D1 D(15,1,2,3) -12.6907 -DE/DX = 0 ! D2 D(16,1,2,3) 167.5453 -DE/DX = 0 | ! D2 D(16,1,2,3) 167.5421 -DE/DX = 0 ! D3 D(2,1,15,20) 15.6449 -DE/DX = 0 | ! D3 D(2,1,15,20) 15.2889 -DE/DX = 0 ! D4 D(2,1,15,26) 135.2085 -DE/DX = 0 | ! D4 D(2,1,15,26) 134.955 -DE/DX = 0 ! D5 D(2,1,15,28) -103.9023 -DE/DX = 0 | ! D5 D(2,1,15,28) -104.1247 -DE/DX = 0 ! D6 D(16,1,15,20) -164.5775 -DE/DX = 0 | ! D6 D(16,1,15,20) -164.9398 -DE/DX = 0 ! D7 D(16,1,15,26) -45.0138 -DE/DX = 0 | ! D7 D(16,1,15,26) -45.2737 -DE/DX = 0 ! D8 D(16,1,15,28) 75.8753 -DE/DX = 0 | ! D8 D(16,1,15,28) 75.6466 -DE/DX = 0 ! D9 D(2,1,16,17) 129.4266 -DE/DX = 0 | ! D9 D(2,1,16,17) 129.646 -DE/DX = 0 ! D10 D(2,1,16,18) -112.3636 -DE/DX = 0 | ! D10 D(2,1,16,18) -112.1461 -DE/DX = 0 ! D11 D(2,1,16,19) 7.688 -DE/DX = 0 | ! D11 D(2,1,16,19) 7.9003 -DE/DX = 0 ! D12 D(15,1,16,17) -50.3502 -DE/DX = 0 | ! D12 D(15,1,16,17) -50.1244 -DE/DX = 0 ! D13 D(15,1,16,18) 67.8596 -DE/DX = 0 | ! D13 D(15,1,16,18) 68.0835 -DE/DX = 0 ! D14 D(15,1,16,19) -172.0888 -DE/DX = 0 | ! D14 D(15,1,16,19) -171.8701 -DE/DX = 0 ! D15 D(1,2,3,4) 125.9498 -DE/DX = 0 | ! D15 D(1,2,3,4) 125.6643 -DE/DX = 0 ! D16 D(1,2,3,21) 0.259 -DE/DX = 0 | ! D16 D(1,2,3,21) 0.1543 -DE/DX = 0 ! D17 D(2,3,4,5) -9.8323 -DE/DX = 0 | ! D17 D(2,3,4,5) -10.0869 -DE/DX = 0 ! D18 D(2,3,4,6) 169.2711 -DE/DX = 0 | ! D18 D(2,3,4,6) 169.1973 -DE/DX = 0 ! D19 D(21,3,4,5) 113.6476 -DE/DX = 0 | ! D19 D(21,3,4,5) 113.2475 -DE/DX = 0 ! D20 D(21,3,4,6) -67.249 -DE/DX = 0 | ! D20 D(21,3,4,6) -67.4683 -DE/DX = 0 ! D21 D(2,3,21,20) 14.9888 -DE/DX = 0 | ! D21 D(2,3,21,20) 16.0814 -DE/DX = 0 ! D22 D(4,3,21,20) -115.0031 -DE/DX = 0 | ! D22 D(4,3,21,20) -113.8165 -DE/DX = 0 ! D23 D(3,4,5,7) 178.7041 -DE/DX = 0 | ! D23 D(3,4,5,7) 178.9154 -DE/DX = 0 ! D24 D(3,4,5,8) 1.0255 -DE/DX = 0 | ! D24 D(3,4,5,8) 1.1995 -DE/DX = 0 ! D25 D(6,4,5,7) -0.3576 -DE/DX = 0 | ! D25 D(6,4,5,7) -0.3353 -DE/DX = 0 ! D26 D(6,4,5,8) -178.0361 -DE/DX = 0 | ! D26 D(6,4,5,8) -178.0512 -DE/DX = 0 ! D27 D(3,4,6,9) -179.6622 -DE/DX = 0 | ! D27 D(3,4,6,9) -179.8493 -DE/DX = 0 ! D28 D(3,4,6,10) -0.5322 -DE/DX = 0 | ! D28 D(3,4,6,10) -0.6914 -DE/DX = 0 ! D29 D(5,4,6,9) -0.5357 -DE/DX = 0 | ! D29 D(5,4,6,9) -0.5467 -DE/DX = 0 ! D30 D(5,4,6,10) 178.5942 -DE/DX = 0 | ! D30 D(5,4,6,10) 178.6112 -DE/DX = 0 ! D31 D(4,5,7,11) 0.9491 -DE/DX = 0 | ! D31 D(4,5,7,11) 0.936 -DE/DX = 0 ! D32 D(4,5,7,12) -178.7087 -DE/DX = 0 | ! D32 D(4,5,7,12) -178.7244 -DE/DX = 0 ! D33 D(8,5,7,11) 178.6103 -DE/DX = 0 | ! D33 D(8,5,7,11) 178.6345 -DE/DX = 0 ! D34 D(8,5,7,12) -1.0475 -DE/DX = 0 | ! D34 D(8,5,7,12) -1.026 -DE/DX = 0 ! D35 D(4,6,9,11) 0.8307 -DE/DX = 0 | ! D35 D(4,6,9,11) 0.8212 -DE/DX = 0 ! D36 D(4,6,9,13) 179.7862 -DE/DX = 0 | ! D36 D(4,6,9,13) 179.7923 -DE/DX = 0 ! D37 D(10,6,9,11) -178.284 -DE/DX = 0 | ! D37 D(10,6,9,11) -178.3219 -DE/DX = 0 ! D38 D(10,6,9,13) 0.6715 -DE/DX = 0 | ! D38 D(10,6,9,13) 0.6492 -DE/DX = 0 ! D39 D(5,7,11,9) -0.6617 -DE/DX = 0 | ! D39 D(5,7,11,9) -0.6689 -DE/DX = 0 ! D40 D(5,7,11,14) -179.9898 -DE/DX = 0 | ! D40 D(5,7,11,14) 179.9985 -DE/DX = 0 ! D41 D(12,7,11,9) 178.9954 -DE/DX = 0 | ! D41 D(12,7,11,9) 178.9909 -DE/DX = 0 ! D42 D(12,7,11,14) -0.3326 -DE/DX = 0 | ! D42 D(12,7,11,14) -0.3417 -DE/DX = 0 ! D43 D(6,9,11,7) -0.245 -DE/DX = 0 | ! D43 D(6,9,11,7) -0.2264 -DE/DX = 0 ! D44 D(6,9,11,14) 179.0827 -DE/DX = 0 | ! D44 D(6,9,11,14) 179.106 -DE/DX = 0 ! D45 D(13,9,11,7) -179.1984 -DE/DX = 0 | ! D45 D(13,9,11,7) -179.1954 -DE/DX = 0 ! D46 D(13,9,11,14) 0.1293 -DE/DX = 0 | ! D46 D(13,9,11,14) 0.137 -DE/DX = 0 ! D47 D(1,15,20,21) -6.3146 -DE/DX = 0 | ! D47 D(1,15,20,21) -5.6165 -DE/DX = 0 ! D48 D(1,15,20,22) -121.8193 -DE/DX = 0 | ! D48 D(1,15,20,22) -121.0638 -DE/DX = 0 ! D49 D(1,15,20,27) 94.2772 -DE/DX = 0 | ! D49 D(1,15,20,27) 95.0135 -DE/DX = 0 ! D50 D(26,15,20,21) -122.6676 -DE/DX = 0 | ! D50 D(26,15,20,21) -122.0492 -DE/DX = 0 ! D51 D(26,15,20,22) 121.8277 -DE/DX = 0 | ! D51 D(26,15,20,22) 122.5036 -DE/DX = 0 ! D52 D(26,15,20,27) -22.0758 -DE/DX = 0 | ! D52 D(26,15,20,27) -21.4191 -DE/DX = 0 ! D53 D(28,15,20,21) 117.8278 -DE/DX = 0 | ! D53 D(28,15,20,21) 118.3494 -DE/DX = 0 ! D54 D(28,15,20,22) 2.3231 -DE/DX = 0 | ! D54 D(28,15,20,22) 2.9021 -DE/DX = 0 ! D55 D(28,15,20,27) -141.5804 -DE/DX = 0 | ! D55 D(28,15,20,27) -141.0206 -DE/DX = 0 ! D56 D(1,15,28,23) 120.9703 -DE/DX = 0 | ! D56 D(1,15,28,23) 120.1999 -DE/DX = 0 ! D57 D(1,15,28,29) -1.4079 -DE/DX = 0 | ! D57 D(1,15,28,29) -2.3698 -DE/DX = 0 ! D58 D(1,15,28,30) -120.8161 -DE/DX = 0 | ! D58 D(1,15,28,30) -121.7536 -DE/DX = 0 ! D59 D(20,15,28,23) -3.5732 -DE/DX = 0 | ! D59 D(20,15,28,23) -4.216 -DE/DX = 0 ! D60 D(20,15,28,29) -125.9514 -DE/DX = 0 | ! D60 D(20,15,28,29) -126.7857 -DE/DX = 0 ! D61 D(20,15,28,30) 114.6404 -DE/DX = 0 | ! D61 D(20,15,28,30) 113.8305 -DE/DX = 0 ! D62 D(26,15,28,23) -122.1565 -DE/DX = 0 | ! D62 D(26,15,28,23) -122.9128 -DE/DX = 0 ! D63 D(26,15,28,29) 115.4654 -DE/DX = 0 | ! D63 D(26,15,28,29) 114.5175 -DE/DX = 0 ! D64 D(26,15,28,30) -3.9428 -DE/DX = 0 | ! D64 D(26,15,28,30) -4.8664 -DE/DX = 0 ! D65 D(15,20,21,3) -10.6211 -DE/DX = 0 | ! D65 D(15,20,21,3) -12.0221 -DE/DX = 0 ! D66 D(22,20,21,3) 104.3336 -DE/DX = 0 | ! D66 D(22,20,21,3) 102.9071 -DE/DX = 0 ! D67 D(27,20,21,3) -131.7427 -DE/DX = 0 | ! D67 D(27,20,21,3) -133.1743 -DE/DX = 0 ! D68 D(15,20,22,23) 0.0242 -DE/DX = 0 | ! D68 D(15,20,22,23) -0.2543 -DE/DX = 0 ! D69 D(15,20,22,24) -178.8692 -DE/DX = 0 | ! D69 D(15,20,22,24) -179.1023 -DE/DX = 0 ! D70 D(21,20,22,23) -110.9981 -DE/DX = 0 | ! D70 D(21,20,22,23) -111.2749 -DE/DX = 0 ! D71 D(21,20,22,24) 70.1085 -DE/DX = 0 | ! D71 D(21,20,22,24) 69.8771 -DE/DX = 0 ! D72 D(27,20,22,23) 143.4591 -DE/DX = 0 | ! D72 D(27,20,22,23) 143.2061 -DE/DX = 0 ! D73 D(27,20,22,24) -35.4343 -DE/DX = 0 | ! D73 D(27,20,22,24) -35.642 -DE/DX = 0 ! D74 D(20,22,23,25) -178.5654 -DE/DX = 0 | ! D74 D(20,22,23,25) -178.5846 -DE/DX = 0 ! D75 D(20,22,23,28) -2.5689 -DE/DX = 0 | ! D75 D(20,22,23,28) -2.7398 -DE/DX = 0 ! D76 D(24,22,23,25) 0.306 -DE/DX = 0 | ! D76 D(24,22,23,25) 0.2408 -DE/DX = 0 ! D77 D(24,22,23,28) 176.3026 -DE/DX = 0 | ! D77 D(24,22,23,28) 176.0856 -DE/DX = 0 ! D78 D(22,23,28,15) 3.8884 -DE/DX = 0 | ! D78 D(22,23,28,15) 4.4106 -DE/DX = 0 ! D79 D(22,23,28,29) 127.1705 -DE/DX = 0 | ! D79 D(22,23,28,29) 127.8532 -DE/DX = 0 ! D80 D(22,23,28,30) -114.8766 -DE/DX = 0 | ! D80 D(22,23,28,30) -114.1831 -DE/DX = 0 ! D81 D(25,23,28,15) 179.997 -DE/DX = 0 | ! D81 D(25,23,28,15) -179.6288 -DE/DX = 0 ! D82 D(25,23,28,29) -56.7209 -DE/DX = 0 | ! D82 D(25,23,28,29) -56.1863 -DE/DX = 0 ! D83 D(25,23,28,30) 61.232 -DE/DX = 0 | ! D83 D(25,23,28,30) 61.7774 -DE/DX = 0 ------------------------------------------------------------ ------------------------------------------------------------ Largest change from initial coordinates is atom 25 0 < GradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad GradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 19 20:34:53 2017, MaxMem= 131072 | Largest change from initial coordinates is atom 30 0 (Enter /usr/g16/l202.exe) | Leave Link 103 at Thu Apr 20 00:23:06 2017, MaxMem= 131072 > (Enter /usr/g09/l202.exe) Input orientation: Input orientation: ------------------------------------------------------------ ------------------------------------------------------------ Center Atomic Atomic Coordinates (Angst Center Atomic Atomic Coordinates (Angst Number Number Type X Y Number Number Type X Y ------------------------------------------------------------ ------------------------------------------------------------ 1 6 0 -1.923946 -1.172008 | 1 6 0 -1.925049 -1.173329 2 7 0 -0.712231 -1.468196 | 2 7 0 -0.714231 -1.471579 3 7 0 0.157363 -0.686163 | 3 7 0 0.155782 -0.691486 4 6 0 1.393320 -0.456452 | 4 6 0 1.390642 -0.458063 5 6 0 1.668243 -0.854400 | 5 6 0 1.662492 -0.845301 6 6 0 2.375217 0.189765 | 6 6 0 2.373474 0.184110 7 6 0 2.928989 -0.607982 | 7 6 0 2.921043 -0.591982 8 1 0 0.915063 -1.378921 | 8 1 0 0.908405 -1.366682 9 6 0 3.624580 0.445859 | 9 6 0 3.620549 0.447018 10 1 0 2.146660 0.465994 | 10 1 0 2.147300 0.452306 11 6 0 3.903187 0.045709 | 11 6 0 3.896080 0.057893 12 1 0 3.160243 -0.928078 | 12 1 0 3.149787 -0.903691 13 1 0 4.387384 0.939486 | 13 1 0 4.384096 0.937705 14 1 0 4.884857 0.233582 | 14 1 0 4.876017 0.251521 15 6 0 -2.411696 0.292315 | 15 6 0 -2.411217 0.292004 16 6 0 -2.890189 -2.231241 | 16 6 0 -2.892401 -2.230571 17 1 0 -3.405541 -1.936408 | 17 1 0 -3.408757 -1.932280 18 1 0 -3.658475 -2.370705 | 18 1 0 -3.659874 -2.372378 19 1 0 -2.378878 -3.181524 | 19 1 0 -2.381750 -3.180589 20 6 0 -1.483676 1.192290 | 20 6 0 -1.478160 1.191526 21 1 0 -0.436423 0.394898 | 21 1 0 -0.437755 0.388911 22 6 0 -1.069661 2.287073 | 22 6 0 -1.052624 2.274770 23 6 0 -1.638568 2.161699 | 23 6 0 -1.623585 2.146105 24 1 0 -0.414082 3.091645 | 24 1 0 -0.388575 3.074900 25 1 0 -1.508634 2.860534 | 25 1 0 -1.486058 2.836953 26 1 0 -3.378570 0.221004 | 26 1 0 -3.376746 0.222776 27 1 0 -1.663010 1.360103 | 27 1 0 -1.659001 1.370477 28 6 0 -2.563962 0.982525 | 28 6 0 -2.565055 0.979104 29 1 0 -2.328214 0.326631 | 29 1 0 -2.347917 0.317353 30 1 0 -3.596642 1.322616 | 30 1 0 -3.594203 1.334152 ------------------------------------------------------------ ------------------------------------------------------------ Distance matrix (angstroms): Distance matrix (angstroms): 1 2 3 4 1 2 3 4 1 C 0.000000 1 C 0.000000 2 N 1.278109 0.000000 | 2 N 1.278043 0.000000 3 N 2.310242 1.313797 0.000000 | 3 N 2.310230 1.313792 0.000000 4 C 3.402356 2.336265 1.407350 0.000000 | 4 C 3.400942 2.336407 1.407349 0.000000 5 C 3.764294 2.808476 2.477742 1.409480 0.00 | 5 C 3.761098 2.809309 2.477824 1.409399 0.00 6 C 4.624250 3.582645 2.389017 1.409902 2.45 | 6 C 4.623407 3.582489 2.388826 1.409869 2.45 7 C 5.144277 4.191399 3.725244 2.413076 1.39 | 7 C 5.140783 4.192371 3.725426 2.413156 1.39 8 H 3.293632 2.530192 2.734064 2.166718 1.08 | 8 H 3.289512 2.531133 2.734079 2.166565 1.08 9 C 5.798800 4.744347 3.669807 2.417500 2.81 | 9 C 5.796921 4.744384 3.669553 2.417314 2.81 10 H 4.842149 3.878747 2.579787 2.161151 3.42 | 10 H 4.842534 3.878261 2.579589 2.161169 3.42 11 C 6.012343 4.985069 4.186192 2.780868 2.42 | 11 C 6.009444 4.985678 4.186199 2.780854 2.42 12 H 5.725389 4.867984 4.616840 3.399607 2.14 | 12 H 5.721208 4.869115 4.617031 3.399657 2.14 13 H 6.739741 5.693900 4.535512 3.403719 3.89 | 13 H 6.738236 5.693829 4.535233 3.403547 3.89 14 H 7.066693 6.050532 5.271424 3.866303 3.40 | 14 H 7.063568 6.051267 5.271439 3.866292 3.40 15 C 1.546467 2.453676 2.857621 3.880789 4.39 | 15 C 1.546946 2.454242 2.858298 3.878029 4.39 16 C 1.496503 2.413742 3.657923 4.685260 4.80 | 16 C 1.496454 2.413722 3.657905 4.684656 4.80 17 H 2.144954 3.181815 4.383561 5.268802 5.19 | 17 H 2.144798 3.182720 4.384141 5.268600 5.19 18 H 2.135846 3.082011 4.205422 5.403179 5.71 | 18 H 2.135997 3.080873 4.204450 5.401931 5.71 19 H 2.142058 2.541748 3.847050 4.727048 4.69 | 19 H 2.141965 2.541933 3.847391 4.727238 4.69 20 C 2.559323 2.833656 2.494313 3.375443 4.23 | 20 C 2.559381 2.832802 2.493109 3.367531 4.22 21 H 2.428837 2.058626 1.255129 2.195757 3.28 | 21 H 2.428007 2.057843 1.254766 2.193944 3.27 22 C 3.563029 3.781691 3.330951 3.694256 4.30 | 22 C 3.556756 3.772158 3.322309 3.674229 4.27 23 C 3.558814 4.032044 3.962587 4.262591 4.47 | 23 C 3.550960 4.022233 3.955935 4.246521 4.44 24 H 4.534665 4.569801 3.860659 3.982709 4.67 | 24 H 4.527740 4.558189 3.848973 3.956092 4.63 25 H 4.534930 4.971298 4.880715 4.960737 4.98 | 25 H 4.525373 4.958766 4.871847 4.940664 4.94 26 H 2.104889 3.173915 3.660085 4.833709 5.43 | 26 H 2.105804 3.173626 3.658582 4.829781 5.42 27 H 3.200914 3.415541 2.938044 3.939315 5.01 | 27 H 3.206518 3.421335 2.941936 3.935696 5.00 28 C 2.594752 3.451944 3.861999 4.483911 4.61 | 28 C 2.593612 3.452620 3.865020 4.483217 4.60 29 H 2.645270 3.419319 4.039653 4.489773 4.30 | 29 H 2.644952 3.426730 4.053474 4.504737 4.30 30 H 3.337635 4.372146 4.854817 5.563713 5.70 | 30 H 3.341902 4.376049 4.856337 5.561597 5.70 6 7 8 9 6 7 8 9 6 C 0.000000 6 C 0.000000 7 C 2.807043 0.000000 | 7 C 2.807185 0.000000 8 H 3.431381 2.156936 0.000000 | 8 H 3.431274 2.157075 0.000000 9 C 1.389408 2.435312 3.898959 0.000000 | 9 C 1.389348 2.435271 3.898768 0.000000 10 H 1.085745 3.892360 4.318011 2.160778 0.00 | 10 H 1.085747 3.892512 4.317901 2.160773 0.00 11 C 2.415727 1.402297 3.409035 1.401762 3.40 | 11 C 2.415846 1.402249 3.409039 1.401811 3.40 12 H 3.891922 1.085042 2.484825 3.416145 4.97 | 12 H 3.892067 1.085042 2.484995 3.416174 4.97 13 H 2.147698 3.417258 4.983677 1.084819 2.49 | 13 H 2.147602 3.417204 4.983506 1.084836 2.49 14 H 3.396973 2.156971 4.302585 2.156996 4.30 | 14 H 3.397010 2.157024 4.302744 2.156981 4.30 15 C 4.876720 5.678904 4.115404 6.049837 4.96 | 15 C 4.875468 5.669511 4.105965 6.045528 4.96 16 C 5.974410 6.155862 4.088326 7.100703 6.22 | 16 C 5.973935 6.154706 4.086834 7.099860 6.22 17 H 6.600516 6.477590 4.367245 7.642950 6.93 | 17 H 6.600508 6.475525 4.365057 7.642066 6.93 18 H 6.589867 7.093073 5.088508 7.809799 6.68 | 18 H 6.588674 7.091819 5.086970 7.808446 6.68 19 H 6.046116 5.987223 3.904661 7.093507 6.38 | 19 H 6.046165 5.988759 3.905874 7.093958 6.38 20 C 3.989722 5.375284 4.333321 5.178272 3.88 | 20 C 3.984291 5.357977 4.317857 5.167995 3.88 21 H 2.820446 4.442106 3.553394 4.111132 2.74 | 21 H 2.820025 4.437303 3.548568 4.108910 2.75 22 C 4.158031 5.196324 4.490174 5.063381 4.21 | 22 C 4.143580 5.158161 4.455773 5.040468 4.21 23 C 4.999623 5.356521 4.387995 5.786286 5.27 | 23 C 4.989846 5.319997 4.352013 5.768434 5.27 24 H 4.085355 5.348392 5.067063 4.830411 4.05 | 24 H 4.063202 5.298795 5.026454 4.796665 4.04 25 H 5.617310 5.648106 4.897805 6.200972 5.97 | 25 H 5.604220 5.600939 4.853504 6.177688 5.97 26 H 5.768553 6.738816 5.112861 7.008158 5.71 | 26 H 5.765153 6.730027 5.105142 7.002293 5.71 27 H 4.303387 6.129624 5.204900 5.563496 3.91 | 27 H 4.299970 6.116855 5.196021 5.554860 3.91 28 C 5.514004 5.727209 4.220173 6.458533 5.80 | 28 C 5.516200 5.715381 4.206984 6.456441 5.80 29 H 5.670796 5.365995 3.696361 6.502385 6.13 | 29 H 5.689064 5.373009 3.697782 6.518691 6.15 30 H 6.564275 6.806991 5.262536 7.525222 6.78 | 30 H 6.562090 6.796043 5.254820 7.518837 6.78 11 12 13 14 11 12 13 14 11 C 0.000000 11 C 0.000000 12 H 2.159700 0.000000 | 12 H 2.159736 0.000000 13 H 2.160942 4.310241 0.000000 | 13 H 2.160947 4.310270 0.000000 14 H 1.085459 2.482112 2.485179 0.000000 | 14 H 1.085459 2.482334 2.485066 0.000000 15 C 6.389166 6.318672 6.897970 7.422998 0.00 | 15 C 6.381426 6.307244 6.894678 7.414262 0.00 16 C 7.176742 6.566055 8.077514 8.199234 2.62 | 16 C 7.175712 6.564627 8.076798 8.198199 2.62 17 H 7.589686 6.763407 8.650290 8.570096 2.83 | 17 H 7.588002 6.760556 8.649612 8.568145 2.83 18 H 8.026144 7.573145 8.730191 9.074888 2.95 | 18 H 8.024863 7.571834 8.728919 9.073680 2.95 19 H 7.067196 6.316880 8.092489 8.055263 3.54 | 19 H 7.068405 6.318799 8.092867 8.056826 3.54 20 C 5.769277 6.187862 5.879536 6.786969 1.50 | 20 C 5.753881 6.168296 5.871086 6.770218 1.50 21 H 4.771309 5.348535 4.854662 5.829717 2.22 | 21 H 4.767325 5.343031 4.853199 5.825386 2.22 22 C 5.521066 5.929638 5.718749 6.426873 2.40 | 22 C 5.487500 5.887057 5.700192 6.391113 2.40 23 C 5.943508 5.878800 6.556664 6.802615 2.40 | 23 C 5.913747 5.835688 6.543074 6.770245 2.40 24 H 5.410793 6.132474 5.313612 6.226894 3.44 | 24 H 5.364448 6.078083 5.284995 6.177333 3.44 25 H 6.215087 6.041405 6.931441 6.954525 3.45 | 25 H 6.176275 5.984729 6.913327 6.911702 3.45 26 H 7.427623 7.384379 7.812244 8.474073 1.09 | 26 H 7.419462 7.374196 7.806911 8.464971 1.09 27 H 6.360556 7.022231 6.127979 7.377404 2.25 | 27 H 6.348024 7.007561 6.120047 7.363050 2.25 28 C 6.550400 6.178352 7.341457 7.486439 1.56 | 28 C 6.542248 6.162255 7.341151 7.476616 1.56 29 H 6.371633 5.650422 7.466953 7.266668 2.24 | 29 H 6.383119 5.652453 7.484863 7.277028 2.24 30 H 7.632410 7.216658 8.381022 8.553232 2.20 | 30 H 7.622168 7.202981 8.375003 8.540999 2.20 16 17 18 19 16 17 18 19 16 C 0.000000 16 C 0.000000 17 H 1.095564 0.000000 | 17 H 1.095519 0.000000 18 H 1.096632 1.763843 0.000000 | 18 H 1.096673 1.763782 0.000000 19 H 1.090479 1.785372 1.776011 0.000000 | 19 H 1.090485 1.785465 1.775952 0.000000 20 C 3.924287 4.293375 4.208344 4.697572 0.00 | 20 C 3.924996 4.291558 4.212325 4.697996 0.00 21 H 3.909551 4.505389 4.315183 4.408954 1.33 | 21 H 3.908516 4.504449 4.313697 4.408284 1.33 22 C 4.891143 5.014612 5.339064 5.654764 1.45 | 22 C 4.885378 5.006770 5.339505 5.645830 1.45 23 C 4.634494 4.464915 5.199657 5.430532 2.30 | 23 C 4.625465 4.453739 5.197042 5.417460 2.30 24 H 5.918658 6.085223 6.353240 6.636295 2.24 | 24 H 5.912451 6.076872 6.354173 6.626159 2.24 25 H 5.514258 5.203411 6.133724 6.273505 3.35 | 25 H 5.502687 5.189672 6.129697 6.256209 3.35 26 H 2.708271 2.915771 2.620781 3.743101 2.14 | 26 H 2.710578 2.916470 2.625038 3.745510 2.14 27 H 4.474188 4.972844 4.523196 5.246184 1.09 | 27 H 4.481307 4.975398 4.533779 5.254932 1.09 28 C 3.344793 3.038294 3.888983 4.228309 2.43 | 28 C 3.340706 3.031621 3.887316 4.223141 2.43 29 H 3.129428 2.628662 3.900140 3.838108 3.25 | 29 H 3.117832 2.610708 3.888524 3.826797 3.25 30 H 3.766052 3.266342 4.107635 4.746216 3.14 | 30 H 3.772600 3.273136 4.115199 4.752336 3.14 21 22 23 24 21 22 23 24 21 H 0.000000 21 H 0.000000 22 C 2.277619 0.000000 | 22 C 2.276351 0.000000 23 C 3.155796 1.355427 0.000000 | 23 C 3.156991 1.355446 0.000000 24 H 2.809042 1.083813 2.173458 0.000000 | 24 H 2.806190 1.083824 2.173427 0.000000 25 H 4.135592 2.167857 1.085332 2.608396 0.00 | 25 H 4.136356 2.167780 1.085330 2.608179 0.00 26 H 2.989055 3.155958 3.181423 4.136631 4.17 | 26 H 2.985844 3.161120 3.186862 4.142525 4.18 27 H 1.768253 2.221153 3.253534 2.678197 4.24 | 27 H 1.768053 2.221161 3.252609 2.678929 4.24 28 C 3.265218 2.376024 1.501292 3.419876 2.27 | 28 C 3.270148 2.375925 1.501200 3.419672 2.27 29 H 3.762536 3.172415 2.169576 4.169969 2.66 | 29 H 3.777581 3.177283 2.171025 4.175177 2.66 30 H 4.174700 3.076975 2.144111 4.052642 2.65 | 30 H 4.173814 3.071338 2.142938 4.046277 2.65 26 27 28 29 26 27 28 29 26 H 0.000000 26 H 0.000000 27 H 2.450898 0.000000 | 27 H 2.451151 0.000000 28 C 2.210183 3.381417 0.000000 | 28 C 2.211006 3.379052 0.000000 29 H 2.949076 4.263635 1.095672 0.000000 | 29 H 2.945420 4.267250 1.095622 0.000000 30 H 2.352594 3.908310 1.098806 1.752721 0.00 | 30 H 2.352554 3.896046 1.098895 1.752664 0.00 Stoichiometry C13H15N2(1+) Stoichiometry C13H15N2(1+) Framework group C1[X(C13H15N2)] Framework group C1[X(C13H15N2)] Deg. of freedom 84 Deg. of freedom 84 Full point group C1 NOp 1 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.36D-16 | RotChk: IX=0 Diff= 4.82D-16 Largest Abelian subgroup C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: Standard orientation: ------------------------------------------------------------ ------------------------------------------------------------ Center Atomic Atomic Coordinates (Angst Center Atomic Atomic Coordinates (Angst Number Number Type X Y Number Number Type X Y ------------------------------------------------------------ ------------------------------------------------------------ 1 6 0 -1.908178 -1.198769 | 1 6 0 -1.914232 -1.192972 2 7 0 -0.690612 -1.474876 | 2 7 0 -0.698471 -1.478699 3 7 0 0.170767 -0.675494 | 3 7 0 0.167391 -0.689945 4 6 0 1.399490 -0.432445 | 4 6 0 1.395383 -0.443128 5 6 0 1.672582 -0.836490 | 5 6 0 1.662212 -0.826551 6 6 0 2.376215 0.234185 | 6 6 0 2.376730 0.208770 7 6 0 2.926432 -0.575588 | 7 6 0 2.914368 -0.559661 8 1 0 0.923911 -1.376512 | 8 1 0 0.909700 -1.355405 9 6 0 3.618424 0.504440 | 9 6 0 3.617175 0.485142 10 1 0 2.149549 0.514907 | 10 1 0 2.154773 0.473849 11 6 0 3.895288 0.098322 | 11 6 0 3.887769 0.099864 12 1 0 3.156528 -0.900020 | 12 1 0 3.139445 -0.868233 13 1 0 4.377263 1.013832 | 13 1 0 4.379571 0.983392 14 1 0 4.871592 0.297398 | 14 1 0 4.862700 0.304065 15 6 0 -2.416990 0.258898 | 15 6 0 -2.415066 0.267109 16 6 0 -2.861102 -2.275429 | 16 6 0 -2.873361 -2.260001 17 1 0 -3.386104 -1.995348 | 17 1 0 -3.399077 -1.966493 18 1 0 -3.622752 -2.420279 | 18 1 0 -3.634029 -2.410400 19 1 0 -2.336694 -3.219242 | 19 1 0 -2.353883 -3.204495 20 6 0 -1.497896 1.178455 | 20 6 0 -1.486239 1.175824 21 1 0 -0.437604 0.398443 | 21 1 0 -0.435832 0.383998 22 6 0 -1.105166 2.272534 | 22 6 0 -1.078055 2.264092 23 6 0 -1.679254 2.129338 | 23 6 0 -1.655966 2.130309 24 1 0 -0.459772 3.089084 | 24 1 0 -0.420363 3.070929 25 1 0 -1.564450 2.823668 | 25 1 0 -1.531330 2.823148 26 1 0 -3.379696 0.177290 | 26 1 0 -3.376263 0.187386 27 1 0 -1.673504 1.351813 | 27 1 0 -1.661687 1.352114 28 6 0 -2.587555 0.936015 | 28 6 0 -2.585620 0.953546 29 1 0 -2.347033 0.277172 | 29 1 0 -2.367330 0.294709 30 1 0 -3.626064 1.259584 | 30 1 0 -3.619432 1.297880 ------------------------------------------------------------ | ------------------------------------------------------------ Rotational constants (GHZ): 1.0420820 0. | Rotational constants (GHZ): 1.0444098 0.4128459 Leave Link 202 at Wed Apr 19 20:34:53 2017, MaxMem= 131072 | Leave Link 202 at Thu Apr 20 00:23:06 2017, MaxMem= 131072 (Enter /usr/g16/l601.exe) | (Enter /usr/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 I Copying SCF densities to generalized density rwf, IOpCl= 0 I
また、遷移状態の計算で重要である Eigenvalues の値にも差があります。どちらがより正確なのでしょうか？
Second derivative matrix not updated -- analytic derivatives Second derivative matrix not updated -- analytic derivatives ITU= 0 ITU= 0 Eigenvalues --- -0.01838 0.00134 0.00161 0.00316 | Eigenvalues --- -0.01822 0.00130 0.00165 0.00284 Eigenvalues --- 0.00688 0.01310 0.01408 0.01515 | Eigenvalues --- 0.00715 0.01306 0.01407 0.01524 Eigenvalues --- 0.01692 0.01794 0.01829 0.02238 | Eigenvalues --- 0.01695 0.01791 0.01817 0.02245 Eigenvalues --- 0.02469 0.02718 0.02769 0.02791 | Eigenvalues --- 0.02460 0.02717 0.02778 0.02793 Eigenvalues --- 0.02883 0.03460 0.03904 0.04157 | Eigenvalues --- 0.02882 0.03462 0.03916 0.04151 Eigenvalues --- 0.04505 0.04962 0.05506 0.05694 | Eigenvalues --- 0.04561 0.04953 0.05506 0.05692 Eigenvalues --- 0.06524 0.06936 0.08410 0.10102 | Eigenvalues --- 0.06521 0.06929 0.08417 0.10145 Eigenvalues --- 0.11037 0.11047 0.11333 0.11555 | Eigenvalues --- 0.11040 0.11056 0.11337 0.11556 Eigenvalues --- 0.12508 0.12621 0.13309 0.14076 | Eigenvalues --- 0.12501 0.12623 0.13278 0.14100 Eigenvalues --- 0.15350 0.16526 0.17122 0.18585 | Eigenvalues --- 0.15364 0.16539 0.17144 0.18559 Eigenvalues --- 0.19444 0.19922 0.20561 0.22732 | Eigenvalues --- 0.19435 0.19887 0.20536 0.22760 Eigenvalues --- 0.23561 0.25738 0.29112 0.30248 | Eigenvalues --- 0.23572 0.25732 0.29129 0.30209 Eigenvalues --- 0.32694 0.33019 0.33219 0.33424 | Eigenvalues --- 0.32702 0.33021 0.33234 0.33430 Eigenvalues --- 0.33936 0.34183 0.34690 0.35155 | Eigenvalues --- 0.33933 0.34185 0.34709 0.35166 Eigenvalues --- 0.36258 0.36347 0.36462 0.36671 | Eigenvalues --- 0.36276 0.36363 0.36480 0.36694 Eigenvalues --- 0.36902 0.41602 0.42152 0.45113 | Eigenvalues --- 0.36925 0.41545 0.42128 0.45082 Eigenvalues --- 0.47992 0.50960 0.51541 0.63951 | Eigenvalues --- 0.47961 0.50969 0.51543 0.63947 Eigenvectors required to have negative eigenvalues: Eigenvectors required to have negative eigenvalues:
分野に大きく依存しますが、ほとんどの Gaussian ユーザーは細かいこと気にせず使っていると思うのでこのようなざっくりとした比較でも意味があると思い記事にしました。
以上の結果だけ見ると、gaussian 16 の方が計算速度が早いということになりそうですが、本当にそうなのでしょうか？
SIMD拡張命令セット
記事の冒頭でも紹介しました HPC ソリューションさんのベンチマークの記事をみますと、AVX2 と SSE4 で 1.2 倍程度の計算速度の差があるようです。
これは今回の記事で計測した g16 と g09 の速度差とほぼ同じになります。
今回用いた g16 は AVX2 ですが、g09 は昔コンパイルしたバイナリーファイルを使用しているので詳細は不明です。しかし、コンパイルした時期から考えると、確実に SSE4 以前です。
よって、g16 と g09 にはそれほど計算速度差はなく、今回の速度差は SIMD 拡張命令セットの違いにより生じたものと考えるのが妥当かもしれません。
管理人は専門家ではありませんので、記事内容に誤りなどがありましたら、コメント欄またはメールなどでお知らせいただければ幸いです。
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