Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0675,-1.7419,-.1991;-1.2403,-1.6863,1.2035;-.8648,-3.0583,-.5935;-2.2369,-1.2442,-.8146;.0826,-.8904,-.5218;.4757,-1.0222,-1.4095;1.7868,.2471,-2.6648;-1.794,-.0476,2.2587;1.0483,.9329,2.0697;-.1127,1.8824,-.511;.1767,2.0263,.4163;1.922,-.6382,1.3022;1.9186,-1.4349,1.8353;-.1226,.9042,-.5775;1.2404,-.7926,.589;-1.9644,.8691,2.5078;-2.4104,1.2294,1.7166;1.3678,-.6037,-2.9374;.6711,-.346,-3.5431;.6064,1.7916,2.1571;-.3125,1.5584,2.4141;2.2515,1.7969,-2.0323;1.4135,2.0276,-1.5905;2.8639,1.6575,-1.2887;-2.8995,1.6067,-.0316;-2.9289,.6986,-.3556;-2.0155,1.9087,-.3042;3.6039,1.4093,.4552;3.1933,.5699,.7281;3.1142,2.0668,.9556; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.3735345175 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0675,-1.7419,-.1991;-1.2403,-1.6863,1.2035;-.8648,-3.0583,-.5935;-2.2369,-1.2442,-.8146;.0826,-.8904,-.5218;.4757,-1.0222,-1.4095;1.7868,.2471,-2.6648;-1.794,-.0476,2.2587;1.0483,.9329,2.0697;-.1127,1.8824,-.511;.1767,2.0263,.4163;1.922,-.6382,1.3022;1.9186,-1.4349,1.8353;-.1226,.9042,-.5775;1.2404,-.7926,.589;-1.9644,.8691,2.5078;-2.4104,1.2294,1.7166;1.3678,-.6037,-2.9374;.6711,-.346,-3.5431;.6064,1.7916,2.1571;-.3125,1.5584,2.4141;2.2515,1.7969,-2.0323;1.4135,2.0276,-1.5905;2.8639,1.6575,-1.2887;-2.8995,1.6067,-.0316;-2.9289,.6986,-.3556;-2.0155,1.9087,-.3042;3.6039,1.4093,.4552;3.1933,.5699,.7281;3.1142,2.0668,.9556; -1010.05324911 1071.37353452 -2081.42678363 -3552.11284175 1470.68605813 -2014.05534751 1004.00209841 2.00602703 60.999987101160 60.999987101160 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-6.4169 -6.3771 5.5127 6.6449 7.0162 7.0999 8.4532 8.8322 9.1944 9.4516 10.1663 10.6148 10.8783 11.1341 11.4924 11.9110 11.9513 12.0596 12.1922 12.3910 12.5681 12.8256 14.9811 16.0176 16.9279 17.9836 18.8037 25.2572 25.4653 25.7558 26.2697 26.6333 27.2119 27.3759 27.5564 27.9845 28.2867 28.6782 28.9876 29.1262 29.3510 29.9720 30.0636 30.2262 30.5438 30.7728 31.1240 31.3710 31.6947 32.1134 32.2967 32.6212 32.9565 33.5885 33.6331 34.2103 34.3738 34.5247 34.7590 34.9045 35.3405 35.3722 35.7095 36.2203 36.3254 36.6593 36.8046 36.8453 37.3168 37.3990 37.8774 38.2666 38.6987 39.0591 39.1640 39.6641 40.0703 40.3727 40.6480 41.0706 41.4722 42.1080 42.5613 42.9602 43.9718 44.4423 45.3620 46.5099 48.9335 49.8544 50.0112 50.4349 50.8444 51.0540 51.2846 51.3913 51.4445 51.4884 51.5360 51.5733 51.6746 51.7559 51.7913 51.9871 52.0718 52.1095 52.2255 52.2730 52.3541 52.4186 52.5389 52.6952 52.8252 53.0190 53.1238 53.2423 53.5816 54.2538 54.6891 55.0356 55.6301 55.9692 56.4076 56.7824 57.2806 57.6983 58.2057 58.5652 59.0536 60.0253 60.4028 65.9557 69.5834 69.7326 70.0624 70.3624 71.1899 71.4123 72.0433 72.4882 72.6037 72.7731 73.9054 74.8472 76.5924 76.6267 77.2324 77.2889 77.5000 77.9777 78.2631 78.6280 79.9829 87.9547 91.6023 92.7119 92.8533 274.5066 691.3123 692.2121 693.7290 695.8969 696.6916 697.0307 698.3083 699.1997 700.6689 893.9198 894.9028 902.9299 -1.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.709962 -0.420103 -0.388474 -0.414201 -0.814661 0.474116 0.447056 0.438797 0.423728 -0.917828 0.434949 -0.896867 0.423687 0.449693 0.488123 -0.897903 0.436696 -0.869279 0.405596 -0.913937 0.443976 -0.907029 0.436187 0.435943 -0.885692 0.437912 0.437611 -0.868495 0.451666 0.418771 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2900 9.4201 9.3885 9.4142 8.8147 0.5259 0.5529 0.5612 0.5763 8.9178 0.5651 8.8969 0.5763 0.5503 0.5119 8.8979 0.5633 8.8693 0.5944 8.9139 0.5560 8.9070 0.5638 0.5641 8.8857 0.5621 0.5624 8.8685 0.5483 0.5812 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.4201 -0.3885 -0.4142 -0.8147 0.4741 0.4471 0.4388 0.4237 -0.9178 0.4349 -0.8969 0.4237 0.4497 0.4881 -0.8979 0.4367 -0.8693 0.4056 -0.9139 0.4440 -0.9070 0.4362 0.4359 -0.8857 0.4379 0.4376 -0.8685 0.4517 0.4188 3.6531 0.9809 1.0172 0.9910 1.8409 0.7939 0.8286 0.8179 0.8386 1.6562 0.8417 1.6603 0.8032 0.8211 0.7855 1.6417 0.8354 1.6486 0.8141 1.6234 0.8316 1.6361 0.8315 0.8317 1.6520 0.8156 0.8282 1.6561 0.8152 0.8103 3.6531 0.9809 1.0172 0.9910 1.8409 0.7939 0.8286 0.8179 0.8386 1.6562 0.8417 1.6603 0.8032 0.8211 0.7855 1.6417 0.8354 1.6486 0.8141 1.6234 0.8316 1.6361 0.8315 0.8317 1.6520 0.8156 0.8282 1.6561 0.8152 0.8103 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4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0673,-1.7412,-.2004;-1.243,-1.685,1.2019;-.8639,-3.058,-.5935;-2.236,-1.2448,-.8181;.0831,-.8898,-.523;.4768,-1.0222,-1.4103;1.7875,.2419,-2.6594;-1.7941,-.0469,2.2604;1.0496,.933,2.0696;-.11,1.8819,-.5116;.1777,2.0279,.4161;1.9242,-.6391,1.3;1.9239,-1.4331,1.8358;-.1305,.9037,-.572;1.2345,-.7951,.5947;-1.9653,.8705,2.5063;-2.4155,1.2261,1.7154;1.3677,-.6058,-2.9405;.6701,-.3429,-3.543;.606,1.7909,2.1568;-.3117,1.5558,2.4164;2.2499,1.7966,-2.0347;1.4148,2.0313,-1.5894;2.8655,1.6577,-1.2936;-2.8998,1.6094,-.0343;-2.9289,.6987,-.3511;-2.0139,1.9079,-.3048;3.6021,1.41,.4519;3.1972,.5704,.7324;3.1161,2.0676,.9559; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.2720757218 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0676,-1.7411,-.2;-1.2438,-1.6849,1.2022;-.8642,-3.058,-.593;-2.2362,-1.2445,-.8179;.0829,-.8899,-.5218;.4764,-1.0218,-1.4093;1.7869,.244,-2.662;-1.795,-.0475,2.2594;1.0486,.9331,2.0704;-.1119,1.8826,-.5102;.1792,2.0268,.4167;1.9228,-.6381,1.3026;1.9241,-1.435,1.8342;-.1254,.9046,-.5748;1.2383,-.7936,.5921;-1.9659,.8693,2.5075;-2.4132,1.228,1.7164;1.3678,-.6051,-2.9394;.6699,-.3449,-3.5426;.6059,1.7913,2.1585;-.3127,1.5571,2.4151;2.2505,1.7973,-2.034;1.4138,2.0284,-1.5897;2.8647,1.657,-1.2923;-2.9001,1.6075,-.0331;-2.9288,.6983,-.3541;-2.0156,1.9088,-.305;3.6046,1.4098,.4541;3.195,.5705,.7286;3.1155,2.0675,.955; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.1998770633 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.040 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8699 0.9837 0.8934 0.8263 0.6406 0.1347 0.1776 0.1429 0.6594 0.1693 0.7429 0.1063 0.7272 0.6780 0.6711 0.1243 0.1164 0.1614 0.7985 0.5963 0.1110 0.6951 0.1538 0.1424 0.8147 0.6775 0.7049 0.7126 0.1204 0.7510 0.7124 0.7032 0.7996 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013532413 -1009.955935147550 13.14884 -12.48659 0.66225 18.65650 -18.76597 -0.10947 1.45991 -1.32923 0.13069 0.68384 1.73820 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0684,-1.7412,-.2002;-1.2458,-1.6841,1.2018;-.8641,-3.0583,-.5923;-2.2363,-1.2449,-.8197;.0825,-.8902,-.521;.4761,-1.0222,-1.4084;1.7865,.2456,-2.6659;-1.796,-.0476,2.2591;1.0488,.9321,2.0727;-.1104,1.8827,-.5103;.1753,2.0275,.4181;1.9232,-.6379,1.3025;1.9261,-1.4354,1.8336;-.1247,.9046,-.5741;1.239,-.7936,.592;-1.966,.8693,2.5077;-2.4128,1.2289,1.7166;1.3673,-.6049,-2.9381;.6692,-.3475,-3.5424;.6063,1.7907,2.1583;-.3125,1.5575,2.4154;2.2507,1.7967,-2.034;1.414,2.0286,-1.5901;2.8653,1.659,-1.2922;-2.9003,1.6069,-.0335;-2.9286,.6981,-.3558;-2.0156,1.9088,-.3041;3.6048,1.4096,.4534;3.1958,.5706,.7297;3.1174,2.0678,.9552; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.1874726504 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0684,-1.7412,-.2002;-1.2458,-1.6841,1.2018;-.8641,-3.0583,-.5923;-2.2363,-1.2449,-.8197;.0825,-.8902,-.521;.4761,-1.0222,-1.4084;1.7865,.2456,-2.6659;-1.796,-.0476,2.2591;1.0488,.9321,2.0727;-.1104,1.8827,-.5103;.1753,2.0275,.4181;1.9232,-.6379,1.3025;1.9261,-1.4354,1.8336;-.1247,.9046,-.5741;1.239,-.7936,.592;-1.966,.8693,2.5077;-2.4128,1.2289,1.7166;1.3673,-.6049,-2.9381;.6692,-.3475,-3.5424;.6063,1.7907,2.1583;-.3125,1.5575,2.4154;2.2507,1.7967,-2.034;1.414,2.0286,-1.5901;2.8653,1.659,-1.2922;-2.9003,1.6069,-.0335;-2.9286,.6981,-.3558;-2.0156,1.9088,-.3041;3.6048,1.4096,.4534;3.1958,.5706,.7297;3.1174,2.0678,.9552; -1010.05318315 1071.18747265 -2081.24065580 -3551.74876703 1470.50811123 -2014.05536215 1004.00217900 2.00602688 60.999990582804 60.999990582804 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-6.4145 -6.3792 5.5158 6.6487 7.0138 7.0991 8.4554 8.8302 9.1935 9.4522 10.1653 10.6114 10.8757 11.1331 11.4880 11.9117 11.9528 12.0579 12.1969 12.3854 12.5686 12.8282 14.9903 16.0207 16.9288 17.9852 18.8076 25.2594 25.4700 25.7569 26.2732 26.6355 27.2142 27.3763 27.5589 27.9892 28.2907 28.6773 28.9930 29.1301 29.3545 29.9734 30.0680 30.2255 30.5397 30.7739 31.1231 31.3724 31.6954 32.1061 32.2971 32.6220 32.9537 33.5814 33.6305 34.2074 34.3750 34.5231 34.7588 34.9025 35.3406 35.3710 35.6967 36.2147 36.3186 36.6582 36.7977 36.8453 37.3162 37.3949 37.8783 38.2564 38.7004 39.0526 39.1619 39.6637 40.0655 40.3715 40.6281 41.0693 41.4714 42.1060 42.5599 42.9677 43.9709 44.4381 45.3615 46.5068 48.9349 49.8566 50.0224 50.4353 50.8439 51.0587 51.2872 51.3917 51.4444 51.4937 51.5375 51.5760 51.6784 51.7585 51.7903 51.9857 52.0757 52.1120 52.2242 52.2735 52.3600 52.4189 52.5414 52.6943 52.8273 53.0150 53.1182 53.2419 53.5775 54.2579 54.6947 55.0417 55.6281 55.9726 56.4096 56.7887 57.2892 57.6982 58.2045 58.5682 59.0501 60.0295 60.4083 65.9624 69.5844 69.7387 70.0644 70.3584 71.1825 71.4031 72.0397 72.4815 72.6094 72.7982 73.9055 74.8496 76.5798 76.6163 77.2179 77.2910 77.5022 77.9631 78.2670 78.6312 79.9792 87.9557 91.5980 92.7110 92.8580 274.5044 691.3139 692.2104 693.7242 695.8910 696.6823 697.0203 698.3004 699.1895 700.6700 893.9236 894.9039 902.9338 -1.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.709870 -0.420029 -0.388603 -0.414282 -0.814588 0.474142 0.447158 0.438817 0.423816 -0.917903 0.435059 -0.896849 0.423429 0.449872 0.488312 -0.897858 0.436538 -0.869305 0.405621 -0.913840 0.443911 -0.907156 0.436413 0.435994 -0.885533 0.437970 0.437357 -0.868578 0.451592 0.418653 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2901 9.4200 9.3886 9.4143 8.8146 0.5259 0.5528 0.5612 0.5762 8.9179 0.5649 8.8968 0.5766 0.5501 0.5117 8.8979 0.5635 8.8693 0.5944 8.9138 0.5561 8.9072 0.5636 0.5640 8.8855 0.5620 0.5626 8.8686 0.5484 0.5813 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7099 -0.4200 -0.3886 -0.4143 -0.8146 0.4741 0.4472 0.4388 0.4238 -0.9179 0.4351 -0.8968 0.4234 0.4499 0.4883 -0.8979 0.4365 -0.8693 0.4056 -0.9138 0.4439 -0.9072 0.4364 0.4360 -0.8855 0.4380 0.4374 -0.8686 0.4516 0.4187 3.6533 0.9810 1.0170 0.9909 1.8410 0.7939 0.8285 0.8180 0.8385 1.6561 0.8416 1.6602 0.8033 0.8208 0.7853 1.6416 0.8355 1.6486 0.8141 1.6234 0.8316 1.6360 0.8313 0.8315 1.6520 0.8155 0.8284 1.6557 0.8153 0.8104 3.6533 0.9810 1.0170 0.9909 1.8410 0.7939 0.8285 0.8180 0.8385 1.6561 0.8416 1.6602 0.8033 0.8208 0.7853 1.6416 0.8355 1.6486 0.8141 1.6234 0.8316 1.6360 0.8313 0.8315 1.6520 0.8155 0.8284 1.6557 0.8153 0.8104 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8699 0.9836 0.8933 0.8267 0.6406 0.1347 0.1776 0.1427 0.6594 0.1691 0.7427 0.1062 0.7272 0.6780 0.6711 0.1242 0.1165 0.1613 0.7986 0.5962 0.1111 0.6953 0.1537 0.1423 0.8148 0.6776 0.7049 0.7125 0.1203 0.7509 0.7125 0.7032 0.7997 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013529138 -1009.955932654328 13.15364 -12.49157 0.66207 18.65939 -18.76588 -0.10649 1.46355 -1.33142 0.13213 0.68347 1.73725 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8695,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0346;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.1034678753 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8695,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0346;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; -1010.05315390 1071.10346788 -2081.15662178 -3551.57582697 1470.41920520 -2014.05529716 1004.00214326 2.00602689 60.999991334006 60.999991334006 121.999982668012 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59.0490 60.0266 60.4099 65.9624 69.5834 69.7389 70.0644 70.3576 71.1794 71.4025 72.0292 72.4788 72.6032 72.7985 73.9047 74.8492 76.5691 76.6162 77.2190 77.2856 77.4989 77.9746 78.2530 78.6215 79.9767 87.9546 91.5946 92.7106 92.8584 274.5028 691.3106 692.2083 693.7226 695.8914 696.6780 697.0159 698.2956 699.1918 700.6663 893.9238 894.9033 902.9330 -1.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.709930 -0.419999 -0.388621 -0.414303 -0.814584 0.474061 0.447044 0.438768 0.423733 -0.917840 0.435064 -0.896888 0.423428 0.449801 0.488315 -0.897862 0.436592 -0.869258 0.405699 -0.913793 0.443989 -0.906983 0.436315 0.435900 -0.885543 0.437922 0.437490 -0.868549 0.451548 0.418623 0 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2901 9.4200 9.3886 9.4143 8.8146 0.5259 0.5530 0.5612 0.5763 8.9178 0.5649 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4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8695,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0346;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.1034678753 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8695,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0346;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; -1010.05315233 1071.10346788 -2081.15662020 -3551.57580864 1470.41918844 -2014.05519258 1004.00204026 2.00602699 60.999991334324 60.999991334324 121.999982668648 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