Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 24 24 C2[C2(CH),X(C8H8)] C2[C2(CH),X(C8H8)] RPW6B95D3 def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PW6B95D3/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3377;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3377;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench/PW6B95D3/newTS_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PW6B95D3/def 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-76,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-76/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0835 1.3763 1.3763 1.0839 1.4823 1.0839 1.4823 1.0816 1.4849 1.3269 1.0844 1.5588 1.0798 1.5588 1.0816 1.3269 1.4849 1.0798 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0436 119.0436 121.9127 120.4909 122.2203 117.2177 120.4909 122.2203 117.2177 118.5619 121.9316 119.4954 116.8313 112.3082 89.3602 114.0278 110.3985 111.3317 125.1488 117.1906 117.6366 121.9316 118.5619 119.4954 117.1906 117.6366 125.1488 89.3602 116.8313 112.3082 110.3985 111.3317 114.0278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.6845 -160.1622 -163.3155 19.8378 16.6845 -160.1622 -163.3155 19.8378 25.4217 159.9097 -87.2205 -151.5229 -17.0349 95.8349 -87.2205 25.4217 159.9097 95.8349 -151.5229 -17.0349 123.3612 -10.3677 -136.5749 -57.8232 168.448 42.2408 -6.3905 171.783 174.8352 -6.9913 83.2541 -98.4316 -35.2643 143.0499 -162.9693 15.345 83.2541 -35.2643 -162.9693 -98.4316 143.0499 15.345 171.783 -6.3905 -6.9913 174.8352 123.3612 -136.5749 -10.3677 -57.8232 42.2408 168.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 92 88 A B 87 84 A B 288 180 427.5445938185 10 3.24e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00241 0.00399 0.01167 0.01315 0.01386 0.01514 0.01557 0.01643 0.01984 0.02065 0.02568 0.03522 0.03737 0.04547 0.04639 0.05808 0.06690 0.08629 0.09632 0.10139 0.10557 0.10892 0.10946 0.11634 0.11780 0.12034 0.15432 0.15779 0.17227 0.18873 0.23579 0.25699 0.28443 0.30893 0.35285 0.37280 0.37306 0.37914 0.38068 0.38090 0.38455 0.38468 0.38936 0.38948 0.43711 0.45252 0.52229 0.63255 D8 D4 A15 A28 D16 1 0.23992 -0.23992 0.23336 -0.23336 -0.22838 D9 D6 D2 D15 D11 1 2 0.00011246 0.00000001 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.05911 2.61167 2.61167 2.05947 2.81038 2.05947 2.81038 2.05614 2.78336 2.53400 2.06014 2.92997 2.05440 2.92997 2.05614 2.53400 2.78336 2.05440 2.06014 2.08106 2.08106 2.12107 2.11369 2.11903 2.04678 2.11369 2.11903 2.04678 2.07975 2.12139 2.08203 2.04260 1.96688 1.48507 2.00507 1.94987 1.95118 2.17151 2.05476 2.05524 2.12139 2.07975 2.08203 2.05476 2.05524 2.17151 1.48507 2.04260 1.96688 1.94987 1.95118 2.00507 0.29791 -2.74912 -2.84368 0.39247 0.29791 -2.74912 -2.84368 0.39247 0.36754 2.74992 -1.58563 -2.68297 -0.30060 1.64704 -1.58563 0.36754 2.74992 1.64704 -2.68297 -0.30060 2.18947 -0.17667 -2.42298 -0.95891 2.95814 0.71184 -0.11186 2.96605 3.03668 -0.16859 1.50163 -1.69932 -0.54356 2.53868 -2.81806 0.26417 1.50163 -0.54356 -2.81806 -1.69932 2.53868 0.26417 2.96605 -0.11186 -0.16859 3.03668 2.18947 -2.42298 -0.17667 -0.95891 0.71184 2.95814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00004 0.00000 -0.00010 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00031 0.00008 0.00007 0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00031 -0.00001 0.00004 0.00007 0.00004 0.00008 -0.00012 0.00015 -0.00012 0.00015 -0.00012 0.00015 -0.00012 0.00015 -0.00025 -0.00009 -0.00017 0.00001 0.00016 0.00008 -0.00017 -0.00025 -0.00009 0.00008 0.00001 0.00016 0.00018 0.00004 -0.00016 0.00026 0.00012 -0.00008 0.00007 -0.00022 -0.00001 -0.00030 0.00025 -0.00002 0.00038 0.00011 0.00017 -0.00010 0.00025 0.00038 0.00017 -0.00002 0.00011 -0.00010 -0.00022 0.00007 -0.00030 -0.00001 0.00018 -0.00016 0.00004 0.00026 -0.00008 0.00012 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00004 0.00000 -0.00010 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00004 -0.00031 0.00008 0.00007 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00002 -0.00000 0.00005 -0.00003 -0.00003 -0.00031 -0.00001 0.00004 0.00007 0.00004 0.00008 -0.00012 0.00015 -0.00012 0.00015 -0.00012 0.00015 -0.00012 0.00015 -0.00026 -0.00009 -0.00017 0.00000 0.00016 0.00009 -0.00017 -0.00026 -0.00009 0.00009 0.00000 0.00016 0.00019 0.00004 -0.00015 0.00026 0.00012 -0.00007 0.00008 -0.00023 0.00000 -0.00030 0.00025 -0.00004 0.00038 0.00009 0.00017 -0.00011 0.00025 0.00038 0.00017 -0.00004 0.00009 -0.00011 -0.00023 0.00008 -0.00030 0.00000 0.00019 -0.00015 0.00004 0.00026 -0.00007 0.00012 2.05911 2.61169 2.61169 2.05947 2.81043 2.05947 2.81043 2.05615 2.78326 2.53406 2.06013 2.92997 2.05440 2.92997 2.05615 2.53406 2.78326 2.05440 2.06013 2.08108 2.08108 2.12103 2.11372 2.11902 2.04675 2.11372 2.11902 2.04675 2.07976 2.12138 2.08203 2.04259 1.96692 1.48476 2.00515 1.94993 1.95122 2.17148 2.05481 2.05521 2.12138 2.07976 2.08203 2.05481 2.05521 2.17148 1.48476 2.04259 1.96692 1.94993 1.95122 2.00515 0.29779 -2.74897 -2.84380 0.39262 0.29779 -2.74897 -2.84380 0.39262 0.36729 2.74983 -1.58580 -2.68297 -0.30043 1.64712 -1.58580 0.36729 2.74983 1.64712 -2.68297 -0.30043 2.18966 -0.17663 -2.42312 -0.95864 2.95826 0.71176 -0.11178 2.96583 3.03668 -0.16889 1.50188 -1.69935 -0.54318 2.53877 -2.81789 0.26406 1.50188 -0.54318 -2.81789 -1.69935 2.53877 0.26406 2.96583 -0.11178 -0.16889 3.03668 2.18966 -2.42312 -0.17663 -0.95864 0.71176 2.95826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000484 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.498852e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0896 1.382 1.382 1.0898 1.4872 1.0898 1.4872 1.0881 1.4729 1.3409 1.0902 1.5505 1.0871 1.5505 1.0881 1.3409 1.4729 1.0871 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.2359 119.2359 121.5283 121.1058 121.4117 117.2719 121.1058 121.4117 117.2719 119.1606 121.5466 119.2916 117.0324 112.6941 85.0883 114.8822 111.7192 111.7944 124.4183 117.7291 117.7567 121.5466 119.1606 119.2916 117.7291 117.7567 124.4183 85.0883 117.0324 112.6941 111.7192 111.7944 114.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17.0691 -157.5132 -162.9309 22.4868 17.0691 -157.5132 -162.9309 22.4868 21.0587 157.5588 -90.85 -153.723 -17.2229 94.3682 -90.85 21.0587 157.5588 94.3682 -153.723 -17.2229 125.4472 -10.1225 -138.8263 -54.9413 169.489 40.7852 -6.409 169.9424 173.9891 -9.6594 86.0371 -97.3638 -31.1435 145.4556 -161.4631 15.136 86.0371 -31.1435 -161.4631 -97.3638 145.4556 15.136 169.9424 -6.409 -9.6594 173.9891 125.4472 -138.8263 -10.1225 -54.9413 40.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 0.000000 1.083481 0.000000 1.376321 2.125109 0.000000 1.376321 2.125109 2.406498 0.000000 2.140803 2.467482 3.372069 1.083918 0.000000 2.140803 2.467482 1.083918 3.372069 4.270660 0.000000 2.942078 3.928941 2.527685 2.792067 3.598718 3.455959 0.000000 3.844532 4.740993 3.341939 3.759777 4.451440 4.131549 1.081558 0.000000 2.503433 3.457640 1.482349 2.925379 3.947618 2.200453 1.484870 2.215912 0.000000 2.905834 3.886055 3.055694 2.139069 2.740160 4.122722 1.326936 2.109184 2.430184 0.000000 3.729937 4.598400 4.054400 2.775301 3.008722 5.121286 2.139258 2.522853 3.450112 1.079783 0.000000 3.385539 4.209897 2.143298 3.980431 4.985573 2.407751 2.166135 2.450144 1.084430 3.348373 4.289132 0.000000 2.942078 3.928941 2.792067 2.527685 3.455959 3.598718 2.800796 3.814420 2.465964 2.499644 3.409108 3.353377 0.000000 3.844532 4.740993 3.759777 3.341939 4.131549 4.451440 3.814420 4.783325 3.478948 3.395812 4.166061 4.267831 1.081558 0.000000 2.905834 3.886055 2.139069 3.055694 4.122722 2.740160 2.499644 3.395812 1.558803 2.856671 3.904417 2.199020 1.326936 2.109184 0.000000 2.503433 3.457640 2.925379 1.482349 2.200453 3.947618 2.465964 3.478948 2.776718 1.558803 2.270972 3.836561 1.484870 2.215912 2.430184 0.000000 3.385539 4.209897 3.980431 2.143298 2.407751 4.985573 3.353377 4.267831 3.836561 2.199020 2.468730 4.878554 2.166135 2.450144 3.348373 1.084430 0.000000 3.729937 4.598400 2.775301 4.054400 5.121286 3.008722 3.409108 4.166061 2.270972 3.904417 4.937441 2.468730 2.139258 2.522853 1.079783 3.450112 4.289132 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 2.4006222 2.2761070 2.0366529 -10.54935 -10.54935 -10.52284 -10.52277 -10.51546 -10.51543 -10.50072 -10.50072 -10.49932 -1.11131 -1.01086 -0.99396 -0.96337 -0.86017 -0.85189 -0.79645 -0.75032 -0.71998 -0.69999 -0.67846 -0.67003 -0.65355 -0.64710 -0.59949 -0.59117 -0.57192 -0.56099 -0.54862 -0.50667 -0.47697 -0.43658 -0.27984 -0.18784 -0.13818 -0.12681 -0.10570 -0.06533 -0.05376 -0.04019 -0.02289 -0.01206 -0.00375 0.01224 0.02031 0.02635 0.03708 0.05476 0.09950 0.10401 0.11354 0.16617 0.19469 0.20423 0.22805 0.23957 0.24309 0.25664 0.26485 0.26527 0.31301 0.34152 0.34441 0.36786 0.36856 0.37523 0.42041 0.42055 0.42956 0.44935 0.45553 0.46087 0.47506 0.48339 0.48935 0.49556 0.50373 0.52560 0.53618 0.54464 0.54645 0.54690 0.56392 0.56516 0.58055 0.60543 0.60744 0.64195 0.65593 0.66952 0.68477 0.69238 0.72574 0.79444 0.83598 0.87722 0.95983 0.96689 1.07951 1.10150 1.13491 1.13616 1.17341 1.21452 1.25491 1.32499 1.35541 1.35869 1.43149 1.44380 1.45367 1.48914 1.50164 1.52395 1.53168 1.56145 1.58865 1.59200 1.60018 1.62701 1.62828 1.64497 1.64923 1.68045 1.68656 1.72306 1.74944 1.76376 1.78048 1.78399 1.81690 1.82363 1.83423 1.85374 1.86060 1.86939 1.88447 1.89560 1.93649 1.96573 1.97990 1.99280 2.02539 2.06171 2.10819 2.14254 2.18483 2.18553 2.22264 2.22470 2.23566 2.31045 2.33556 2.37769 2.38266 2.48099 2.49066 2.54926 2.56342 2.58561 2.59630 2.64014 2.64700 2.65426 2.74636 2.75098 2.79703 2.88442 2.89142 3.02465 3.20013 3.25143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.087695 0.079704 0.033566 0.033566 0.090653 0.090653 0.153948 0.073854 -0.022427 -0.070903 0.083975 0.073634 0.153948 0.073854 -0.070903 -0.022427 0.073634 0.083975 1.00000 0.0000 0.0000 0.7467 0.7467 -42.4197 -35.5464 -41.8298 3.0207 0.0000 0.0000 -2.4877 4.3855 -1.8978 3.0207 0.0000 0.0000 -0.0000 0.0000 19.9587 0.0000 -0.0000 -12.6151 -0.0000 0.0000 -0.3901 5.4120 -279.3006 -327.0480 -326.1297 -13.9989 0.0000 -7.2160 0.0000 -0.0000 -0.0000 -95.4010 -101.6100 -106.6069 -0.0000 0.0000 -0.8426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7222;0,0,2.8118;.4059,1.1356,1.0472;-.4059,-1.1356,1.0472;-.9757,-1.9164,1.5506;.9757,1.9164,1.5506;-1.2206,.6959,-.8325;-2.039,1.2756,-1.2545;-.0164,1.3966,-.3547;-1.28,-.6409,-.745;-2.1593,-1.2339,-.9838;.0353,2.4527,-.6199;1.2206,-.6959,-.8325;2.039,-1.2756,-1.2545;1.28,.6409,-.745;.0164,-1.3966,-.3547;-.0353,-2.4527,-.6199;2.1593,1.2339,-.9838; 0.000000 1.089635 0.000000 1.382036 2.137364 0.000000 1.382036 2.137364 2.411975 0.000000 2.157311 2.493035 3.387776 1.089827 0.000000 2.157311 2.493035 1.089827 3.387776 4.300952 0.000000 2.915623 3.905848 2.524335 2.748041 3.544465 3.463096 0.000000 3.826910 4.724352 3.360742 3.712010 4.380389 4.167451 1.088064 0.000000 2.502837 3.460871 1.487191 2.920462 3.940319 2.210156 1.472893 2.216994 0.000000 2.852389 3.834074 3.034808 2.054471 2.643722 4.110671 1.340934 2.123366 2.429017 0.000000 3.675257 4.537838 4.039761 2.684996 2.879223 5.116233 2.151266 2.526926 3.450648 1.087141 0.000000 3.391541 4.218284 2.156676 3.981241 4.982209 2.425531 2.170051 2.467999 1.090177 3.363936 4.305789 0.000000 2.915623 3.905848 2.748041 2.524335 3.463096 3.544465 2.810070 3.832731 2.477263 2.502712 3.425782 3.371027 0.000000 3.826910 4.724352 3.712010 3.360742 4.167451 4.380389 3.832731 4.810289 3.489246 3.417303 4.207195 4.279956 1.088064 0.000000 2.852389 3.834074 2.054471 3.034808 4.110671 2.643722 2.502712 3.417303 1.550473 2.862900 3.924310 2.201723 1.340934 2.123366 0.000000 2.502837 3.460871 2.920462 1.487191 2.210156 3.940319 2.477263 3.489246 2.793324 1.550473 2.270651 3.858465 1.472893 2.216994 2.429017 0.000000 3.391541 4.218284 3.981241 2.156676 2.425531 4.982209 3.371027 4.279956 3.858465 2.201723 2.475729 4.905967 2.170051 2.467999 3.363936 1.090177 0.000000 3.675257 4.537838 2.684996 4.039761 5.116233 2.879223 3.425782 4.207195 2.270651 3.924310 4.973915 2.475729 2.151266 2.526926 1.087141 3.450648 4.305789 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7236;0,0,2.8133;.4192,1.1308,1.0486;-.4192,-1.1308,1.0486;-.9982,-1.9048,1.5521;.9982,1.9048,1.5521;-1.2124,.7102,-.8311;-2.0239,1.2995,-1.253;0,1.3967,-.3533;-1.2874,-.6258,-.7436;-2.1736,-1.2084,-.9824;.0641,2.4521,-.6185;1.2124,-.7102,-.8311;2.0239,-1.2995,-1.253;1.2874,.6258,-.7436;0,-1.3967,-.3533;-.0641,-2.4521,-.6185;2.1736,1.2084,-.9824; 2.4488692 2.2576240 2.0654960 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. : IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=162256522. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.32D-14 3.03D-09 XBig12= 1.87D-01 2.11D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.32D-14 3.03D-09 XBig12= 1.86D-02 3.65D-02. 30 vectors produced by pass 2 Test12= 1.32D-14 3.03D-09 XBig12= 5.24D-04 6.53D-03. 30 vectors produced by pass 3 Test12= 1.32D-14 3.03D-09 XBig12= 6.11D-06 3.04D-04. 30 vectors produced by pass 4 Test12= 1.32D-14 3.03D-09 XBig12= 3.32D-08 2.95D-05. 30 vectors produced by pass 5 Test12= 1.32D-14 3.03D-09 XBig12= 1.15D-10 1.91D-06. 22 vectors produced by pass 6 Test12= 1.32D-14 3.03D-09 XBig12= 3.50D-13 8.29D-08. 2 vectors produced by pass 7 Test12= 1.32D-14 3.03D-09 XBig12= 6.65D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 204 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 -0.000000000 -0.000000000 -0.000234135 0.000000000 -0.000000000 0.004607170 0.000389865 0.001307874 -0.005587206 -0.000389865 -0.001307874 -0.005587206 -0.002278802 -0.003429648 0.002435050 0.002278802 0.003429648 0.002435050 0.004014599 0.007452505 0.001636012 -0.003646149 0.002488750 -0.002046781 0.000347353 -0.005737935 0.000114721 0.005924977 -0.007956692 0.003241246 -0.004363792 -0.002779849 -0.001139218 0.000338700 0.004063970 -0.000840343 -0.004014599 -0.007452505 0.001636012 0.003646149 -0.002488750 -0.002046781 -0.005924977 0.007956692 0.003241246 -0.000347353 0.005737935 0.000114721 -0.000338700 -0.004063970 -0.000840343 0.004363792 0.002779849 -0.001139218 0.007956692 0.003610674 8 -348.240278960 PT1772.300S Fri Mar 1 02:39:10 2024 1-A. Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.167399 0.124220 0.124220 0.227802 0.051207 0.013072 0.227802 0.013072 0.051207 1.00000 -10.54632 -10.54632 -10.52421 -10.52415 -10.52152 -10.52149 -10.50569 -10.50569 -10.49739 -1.11597 -1.01679 -0.98799 -0.96495 -0.85895 -0.84653 -0.80318 -0.75039 -0.71619 -0.69738 -0.67446 -0.67412 -0.65582 -0.64752 -0.59590 -0.58782 -0.57367 -0.56282 -0.55308 -0.50749 -0.47786 -0.43071 -0.27058 -0.19284 -0.13992 -0.11644 -0.10834 -0.06737 -0.05269 -0.04323 -0.02289 -0.01538 -0.00227 0.01262 0.01846 0.02732 0.03906 0.05250 0.09956 0.09991 0.11059 0.16489 0.19489 0.20053 0.22655 0.23877 0.23904 0.25747 0.26923 0.27056 0.31424 0.33941 0.34215 0.36541 0.36764 0.37394 0.41288 0.41863 0.42744 0.44319 0.45407 0.46430 0.47339 0.48049 0.48712 0.49366 0.50137 0.52590 0.53321 0.54380 0.54557 0.55054 0.56184 0.56646 0.58109 0.60820 0.61017 0.64511 0.64721 0.65554 0.67506 0.68540 0.73799 0.79151 0.83040 0.87534 0.95267 0.97291 1.07938 1.11611 1.13375 1.15335 1.17456 1.20652 1.26298 1.30253 1.34261 1.35023 1.43386 1.44097 1.45393 1.49047 1.50514 1.51504 1.52158 1.56390 1.59094 1.59586 1.60058 1.62075 1.62941 1.64607 1.65196 1.67038 1.68137 1.71616 1.75122 1.76109 1.77632 1.77904 1.81528 1.82211 1.82864 1.84885 1.85194 1.85862 1.88213 1.89500 1.94109 1.97797 1.98295 2.00650 2.01446 2.06184 2.10570 2.13544 2.17321 2.18631 2.20719 2.21862 2.23121 2.30009 2.32276 2.37677 2.37689 2.46381 2.48201 2.54692 2.55492 2.56788 2.58908 2.62837 2.62986 2.64032 2.72578 2.74085 2.78172 2.88106 2.88283 2.98837 3.18719 3.24129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.109942 0.082365 -0.002393 -0.002393 0.094808 0.094808 0.177263 0.077541 -0.019985 -0.095491 0.091362 0.080741 0.177263 0.077541 -0.095491 -0.019985 0.080741 0.091362 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 113.748 14.511 165.407 0.000 0.000 127.291 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.4656 0.4656 -41.7366 -35.8120 -42.3615 3.2402 0.0000 0.0000 -1.7665 4.1580 -2.3915 3.2402 0.0000 0.0000 -0.0000 0.0000 19.0983 0.0000 0.0000 -12.4411 -0.0000 0.0000 -1.4151 6.0506 -280.6071 -327.5031 -315.2761 -15.2420 0.0000 -8.3824 0.0000 0.0000 0.0000 -94.9102 -100.7031 -106.6039 -0.0000 0.0000 -1.7681 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -348.240279 4.348E-9 7.399E-6 -1.3693894,3.147406,-1.7780166,2.3565688,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.1831687 -0.000000000 0.000000000 0.000008376 0.000000000 0.000000000 0.000000713 -0.000000655 -0.000000498 -0.000004840 0.000000655 0.000000498 -0.000004840 0.000014982 -0.000008180 0.000002026 -0.000014982 0.000008180 0.000002026 -0.000001083 0.000000336 -0.000000950 -0.000007939 -0.000010683 -0.000000933 -0.000012333 0.000005905 -0.000008047 0.000005203 -0.000010305 0.000009906 0.000006923 -0.000013952 -0.000002201 -0.000014481 0.000001595 0.000000495 0.000001083 -0.000000336 -0.000000950 0.000007939 0.000010683 -0.000000933 -0.000005203 0.000010305 0.000009906 0.000012333 -0.000005905 -0.000008047 0.000014481 -0.000001595 0.000000495 -0.000006923 0.000013952 -0.000002201 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7222;0,0,2.8118;.4059,1.1356,1.0472;-.4059,-1.1356,1.0472;-.9757,-1.9164,1.5506;.9757,1.9164,1.5506;-1.2206,.6959,-.8325;-2.039,1.2756,-1.2545;-.0164,1.3966,-.3547;-1.28,-.6409,-.745;-2.1593,-1.2339,-.9838;.0353,2.4527,-.6199;1.2206,-.6959,-.8325;2.039,-1.2756,-1.2545;1.28,.6409,-.745;.0164,-1.3966,-.3547;-.0353,-2.4527,-.6199;2.1593,1.2339,-.9838; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24 C2[C2(CH),X(C8H8)] RPW6B95D3 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7222;0,0,2.8118;.4059,1.1356,1.0472;-.4059,-1.1356,1.0472;-.9757,-1.9164,1.5506;.9757,1.9164,1.5506;-1.2206,.6959,-.8325;-2.039,1.2756,-1.2545;-.0164,1.3966,-.3547;-1.28,-.6409,-.745;-2.1593,-1.2339,-.9838;.0353,2.4527,-.6199;1.2206,-.6959,-.8325;2.039,-1.2756,-1.2545;1.28,.6409,-.745;.0164,-1.3966,-.3547;-.0353,-2.4527,-.6199;2.1593,1.2339,-.9838; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0896 1.382 1.382 1.0898 1.4872 1.0898 1.4872 1.0881 1.4729 1.3409 1.0902 1.5505 1.0871 1.5505 1.0881 1.3409 1.4729 1.0871 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.2359 119.2359 121.5283 121.1058 121.4117 117.2719 121.1058 121.4117 117.2719 119.1606 121.5466 119.2916 117.0324 112.6941 85.0883 114.8822 111.7192 111.7944 124.4183 117.7291 117.7567 121.5466 119.1606 119.2916 117.7291 117.7567 124.4183 85.0883 117.0324 112.6941 111.7192 111.7944 114.8822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 17.0691 -157.5132 -162.9309 22.4868 17.0691 -157.5132 -162.9309 22.4868 21.0587 157.5588 -90.85 -153.723 -17.2229 94.3682 -90.85 21.0587 157.5588 94.3682 -153.723 -17.2229 125.4472 -10.1225 -138.8263 -54.9413 169.489 40.7852 -6.409 169.9424 173.9891 -9.6594 86.0371 -97.3638 -31.1435 145.4556 -161.4631 15.136 86.0371 -31.1435 -161.4631 -97.3638 145.4556 15.136 169.9424 -6.409 -9.6594 173.9891 125.4472 -138.8263 -10.1225 -54.9413 40.7852 169.489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00991 0.00394 0.01194 0.01333 0.01473 0.01542 0.01548 0.01650 0.01895 0.02053 0.02514 0.03324 0.03613 0.04353 0.05023 0.05872 0.06858 0.08960 0.09710 0.10292 0.10383 0.10896 0.10983 0.11369 0.11863 0.11960 0.15448 0.15944 0.17301 0.19148 0.24147 0.25893 0.28565 0.32091 0.34986 0.36097 0.36168 0.36664 0.36789 0.36831 0.37095 0.37100 0.37340 0.37357 0.42568 0.43515 0.48743 0.59341 A15 A28 D2 D6 D9 1 0.25763 -0.25763 -0.23991 0.23991 0.23801 D16 D4 D8 D11 D15 Angle between quadratic step and forces= 66.86 degrees. 1 2 0.00011805 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.05911 2.61167 2.61167 2.05947 2.81038 2.05947 2.81038 2.05614 2.78336 2.53400 2.06014 2.92997 2.05440 2.92997 2.05614 2.53400 2.78336 2.05440 2.06014 2.08106 2.08106 2.12107 2.11369 2.11903 2.04678 2.11369 2.11903 2.04678 2.07975 2.12139 2.08203 2.04260 1.96688 1.48507 2.00507 1.94987 1.95118 2.17151 2.05476 2.05524 2.12139 2.07975 2.08203 2.05476 2.05524 2.17151 1.48507 2.04260 1.96688 1.94987 1.95118 2.00507 0.29791 -2.74912 -2.84368 0.39247 0.29791 -2.74912 -2.84368 0.39247 0.36754 2.74992 -1.58563 -2.68297 -0.30060 1.64704 -1.58563 0.36754 2.74992 1.64704 -2.68297 -0.30060 2.18947 -0.17667 -2.42298 -0.95891 2.95814 0.71184 -0.11186 2.96605 3.03668 -0.16859 1.50163 -1.69932 -0.54356 2.53868 -2.81806 0.26417 1.50163 -0.54356 -2.81806 -1.69932 2.53868 0.26417 2.96605 -0.11186 -0.16859 3.03668 2.18947 -2.42298 -0.17667 -0.95891 0.71184 2.95814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00004 0.00000 -0.00010 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00004 -0.00032 0.00008 0.00007 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00002 -0.00000 0.00005 -0.00003 -0.00003 -0.00032 -0.00001 0.00004 0.00007 0.00004 0.00008 -0.00011 0.00016 -0.00011 0.00016 -0.00011 0.00016 -0.00011 0.00016 -0.00027 -0.00011 -0.00019 -0.00002 0.00015 0.00007 -0.00019 -0.00027 -0.00011 0.00007 -0.00002 0.00015 0.00019 0.00004 -0.00015 0.00027 0.00012 -0.00008 0.00007 -0.00022 -0.00000 -0.00030 0.00025 -0.00003 0.00038 0.00010 0.00017 -0.00011 0.00025 0.00038 0.00017 -0.00003 0.00010 -0.00011 -0.00022 0.00007 -0.00030 -0.00000 0.00019 -0.00015 0.00004 0.00027 -0.00008 0.00012 -0.00000 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00004 0.00000 -0.00010 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00004 -0.00032 0.00008 0.00007 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00002 -0.00000 0.00005 -0.00003 -0.00003 -0.00032 -0.00001 0.00004 0.00007 0.00004 0.00008 -0.00011 0.00016 -0.00011 0.00016 -0.00011 0.00016 -0.00011 0.00016 -0.00027 -0.00011 -0.00019 -0.00002 0.00015 0.00007 -0.00019 -0.00027 -0.00011 0.00007 -0.00002 0.00015 0.00019 0.00004 -0.00015 0.00027 0.00012 -0.00008 0.00007 -0.00022 -0.00000 -0.00030 0.00025 -0.00003 0.00038 0.00010 0.00017 -0.00011 0.00025 0.00038 0.00017 -0.00003 0.00010 -0.00011 -0.00022 0.00007 -0.00030 -0.00000 0.00019 -0.00015 0.00004 0.00027 -0.00008 0.00012 2.05911 2.61169 2.61169 2.05947 2.81043 2.05947 2.81043 2.05614 2.78326 2.53405 2.06013 2.92997 2.05440 2.92997 2.05614 2.53405 2.78326 2.05440 2.06013 2.08108 2.08108 2.12103 2.11372 2.11901 2.04676 2.11372 2.11901 2.04676 2.07976 2.12138 2.08203 2.04259 1.96692 1.48475 2.00515 1.94994 1.95122 2.17148 2.05481 2.05521 2.12138 2.07976 2.08203 2.05481 2.05521 2.17148 1.48475 2.04259 1.96692 1.94994 1.95122 2.00515 0.29780 -2.74896 -2.84379 0.39263 0.29780 -2.74896 -2.84379 0.39263 0.36727 2.74981 -1.58582 -2.68299 -0.30045 1.64710 -1.58582 0.36727 2.74981 1.64710 -2.68299 -0.30045 2.18966 -0.17663 -2.42313 -0.95864 2.95826 0.71176 -0.11179 2.96583 3.03668 -0.16889 1.50188 -1.69935 -0.54318 2.53878 -2.81789 0.26406 1.50188 -0.54318 -2.81789 -1.69935 2.53878 0.26406 2.96583 -0.11179 -0.16889 3.03668 2.18966 -2.42313 -0.17663 -0.95864 0.71176 2.95826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000499 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.269135e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0896 1.382 1.382 1.0898 1.4872 1.0898 1.4872 1.0881 1.4729 1.3409 1.0902 1.5505 1.0871 1.5505 1.0881 1.3409 1.4729 1.0871 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.2359 119.2359 121.5283 121.1058 121.4117 117.2719 121.1058 121.4117 117.2719 119.1606 121.5466 119.2916 117.0324 112.6941 85.0883 114.8822 111.7192 111.7944 124.4183 117.7291 117.7567 121.5466 119.1606 119.2916 117.7291 117.7567 124.4183 85.0883 117.0324 112.6941 111.7192 111.7944 114.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17.0691 -157.5132 -162.9309 22.4868 17.0691 -157.5132 -162.9309 22.4868 21.0587 157.5588 -90.85 -153.723 -17.2229 94.3682 -90.85 21.0587 157.5588 94.3682 -153.723 -17.2229 125.4472 -10.1225 -138.8263 -54.9413 169.489 40.7852 -6.409 169.9424 173.9891 -9.6594 86.0371 -97.3638 -31.1435 145.4556 -161.4631 15.136 86.0371 -31.1435 -161.4631 -97.3638 145.4556 15.136 169.9424 -6.409 -9.6594 173.9891 125.4472 -138.8263 -10.1225 -54.9413 40.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 92 88 A B 87 84 A B 171 288 180 31 31 428.5747350864 18 18 10 3.24e+00 60 F 0.000000 1.089635 0.000000 1.382036 2.137364 0.000000 1.382036 2.137364 2.411975 0.000000 2.157311 2.493035 3.387776 1.089827 0.000000 2.157311 2.493035 1.089827 3.387776 4.300952 0.000000 2.915623 3.905848 2.524335 2.748041 3.544465 3.463096 0.000000 3.826910 4.724352 3.360742 3.712010 4.380389 4.167451 1.088064 0.000000 2.502837 3.460871 1.487191 2.920462 3.940319 2.210156 1.472893 2.216994 0.000000 2.852389 3.834074 3.034808 2.054471 2.643722 4.110671 1.340934 2.123366 2.429017 0.000000 3.675257 4.537838 4.039761 2.684996 2.879223 5.116233 2.151266 2.526926 3.450648 1.087141 0.000000 3.391541 4.218284 2.156676 3.981241 4.982209 2.425531 2.170051 2.467999 1.090177 3.363936 4.305789 0.000000 2.915623 3.905848 2.748041 2.524335 3.463096 3.544465 2.810070 3.832731 2.477263 2.502712 3.425782 3.371027 0.000000 3.826910 4.724352 3.712010 3.360742 4.167451 4.380389 3.832731 4.810289 3.489246 3.417303 4.207195 4.279956 1.088064 0.000000 2.852389 3.834074 2.054471 3.034808 4.110671 2.643722 2.502712 3.417303 1.550473 2.862900 3.924310 2.201723 1.340934 2.123366 0.000000 2.502837 3.460871 2.920462 1.487191 2.210156 3.940319 2.477263 3.489246 2.793324 1.550473 2.270651 3.858465 1.472893 2.216994 2.429017 0.000000 3.391541 4.218284 3.981241 2.156676 2.425531 4.982209 3.371027 4.279956 3.858465 2.201723 2.475729 4.905967 2.170051 2.467999 3.363936 1.090177 0.000000 3.675257 4.537838 2.684996 4.039761 5.116233 2.879223 3.425782 4.207195 2.270651 3.924310 4.973915 2.475729 2.151266 2.526926 1.087141 3.450648 4.305789 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7236;0,0,2.8133;.4192,1.1308,1.0486;-.4192,-1.1308,1.0486;-.9982,-1.9048,1.5521;.9982,1.9048,1.5521;-1.2124,.7102,-.8311;-2.0239,1.2995,-1.253;0,1.3967,-.3533;-1.2874,-.6258,-.7436;-2.1736,-1.2084,-.9824;.0641,2.4521,-.6185;1.2124,-.7102,-.8311;2.0239,-1.2995,-1.253;1.2874,.6258,-.7436;0,-1.3967,-.3533;-.0641,-2.4521,-.6185;2.1736,1.2084,-.9824; 2.4488692 2.2576240 2.0654960 (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B) 1 -348.240278960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=162256522. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.32D-14 3.03D-09 XBig12= 1.06D+02 6.36D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.32D-14 3.03D-09 XBig12= 3.81D+01 1.42D+00. 33 vectors produced by pass 2 Test12= 1.32D-14 3.03D-09 XBig12= 1.34D+00 1.98D-01. 33 vectors produced by pass 3 Test12= 1.32D-14 3.03D-09 XBig12= 1.46D-02 1.56D-02. 33 vectors produced by pass 4 Test12= 1.32D-14 3.03D-09 XBig12= 7.12D-05 1.35D-03. 33 vectors produced by pass 5 Test12= 1.32D-14 3.03D-09 XBig12= 2.13D-07 7.80D-05. 19 vectors produced by pass 6 Test12= 1.32D-14 3.03D-09 XBig12= 4.11D-10 2.81D-06. 3 vectors produced by pass 7 Test12= 1.32D-14 3.03D-09 XBig12= 6.58D-13 1.06D-07. 2 vectors produced by pass 8 Test12= 1.32D-14 3.03D-09 XBig12= 1.30D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.16D-15 Solved reduced A of dimension 222 with 33 vectors. Isotropic polarizability for W= 0.000000 82.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1061.400S Fri Mar 1 02:39:32 2024 -10.54632 -10.54632 -10.52421 -10.52415 -10.52152 -10.52149 -10.50569 -10.50569 -10.49739 -1.11597 -1.01679 -0.98799 -0.96495 -0.85895 -0.84653 -0.80318 -0.75039 -0.71619 -0.69738 -0.67446 -0.67412 -0.65582 -0.64752 -0.59590 -0.58782 -0.57366 -0.56282 -0.55308 -0.50749 -0.47786 -0.43071 -0.27058 -0.19284 -0.13992 -0.11644 -0.10834 -0.06737 -0.05269 -0.04323 -0.02289 -0.01538 -0.00227 0.01262 0.01846 0.02732 0.03906 0.05250 0.09956 0.09991 0.11059 0.16489 0.19489 0.20053 0.22655 0.23877 0.23904 0.25747 0.26923 0.27056 0.31424 0.33941 0.34215 0.36541 0.36764 0.37394 0.41288 0.41863 0.42744 0.44319 0.45407 0.46430 0.47339 0.48049 0.48712 0.49366 0.50137 0.52590 0.53321 0.54380 0.54557 0.55054 0.56184 0.56646 0.58109 0.60820 0.61017 0.64511 0.64722 0.65554 0.67506 0.68540 0.73799 0.79151 0.83040 0.87534 0.95267 0.97291 1.07938 1.11611 1.13375 1.15335 1.17456 1.20652 1.26298 1.30253 1.34261 1.35023 1.43386 1.44097 1.45393 1.49047 1.50514 1.51504 1.52158 1.56390 1.59094 1.59586 1.60058 1.62075 1.62941 1.64607 1.65196 1.67038 1.68137 1.71616 1.75122 1.76109 1.77632 1.77904 1.81528 1.82211 1.82864 1.84885 1.85194 1.85862 1.88213 1.89500 1.94109 1.97797 1.98295 2.00650 2.01446 2.06184 2.10570 2.13544 2.17321 2.18631 2.20719 2.21862 2.23121 2.30009 2.32276 2.37677 2.37689 2.46381 2.48201 2.54692 2.55492 2.56788 2.58908 2.62837 2.62986 2.64032 2.72578 2.74085 2.78172 2.88106 2.88283 2.98837 3.18719 3.24129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.109942 0.082365 -0.002393 -0.002393 0.094808 0.094808 0.177263 0.077541 -0.019985 -0.095491 0.091362 0.080741 0.177263 0.077541 -0.095491 -0.019985 0.080741 0.091362 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.192307 0.092415 0.092415 0.254805 0.060756 -0.004129 0.254805 -0.004129 0.060756 1.00000 76.560 6.443 90.149 -0.000 -0.000 79.409 119.732 13.757 162.561 -0.000 0.000 129.903 -225.1075 -11.5391 -0.0005 -0.0004 0.0007 17.0527 27.0171 139.6302 344.3475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B|A|A|B|B|A|A|A|B|B|A|B|B|A|A|B|A|B|B|A|A|B|B|A|B|A|B|A|B|A|A|B|B|B|A|A|B|B|A|B|A|A|B|A|B|A|B|A -225.0967 139.6287 344.3443 389.9738 439.3362 470.4630 516.4676 624.5938 630.9568 716.8859 733.7510 764.8820 820.0118 859.5977 884.5360 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(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -348.240279 1.634E-9 7.4E-6 0.1513929 0.1576242 -1.3693902,3.1474069,-1.7780167,2.356568,0.,0. 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