Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.9999,2.8046,-1.7035;2.451,-2.4203,1.1369;-.7583,-2.6545,1.7821;-.0262,-1.936,-1.0147;-.244,-2.5451,-.271;.7601,.67,2.0996;1.286,.1509,1.4506;-.7089,-1.2299,-.9874;.0126,.0837,2.3322;2.4059,-3.2868,1.5851;2.678,-3.9167,.91;-.4192,-3.4064,1.2582;.5368,-3.432,1.4568;-.1134,2.7872,.8414;.24,1.9788,1.3176;.2956,3.5409,1.2853;-.6186,1.2984,-3.1829;-.0441,1.9306,-2.6748;-1.0498,1.8154,-3.8712;2.0886,-.8542,.2904;1.3145,-1.2086,-.2111;2.5728,-.3106,-.3627;-1.2774,-1.1321,2.6378;-2.1046,-.7183,2.2818;-1.4352,-1.2656,3.5785;-3.4447,.0644,1.6233;-3.1837,1.0136,1.717;-3.3464,-.1171,.6782;-2.6697,2.653,1.854;-3.2408,3.1468,1.2554;-1.7712,2.7229,1.4638;-1.8108,.1434,-1.0315;-1.4416,.6834,-.3216;-1.5096,.589,-1.857;1.267,-.7714,-3.3582;.9124,-1.3522,-2.6661;.5819,-.0829,-3.4556;2.9121,.7302,-1.803;2.3904,.1757,-2.4325;1.7462,2.1773,-1.6785;3.7878,.8197,-2.1933;.6078,2.7768,-.8058; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.8198411824 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.909e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.9999,2.8046,-1.7035;2.451,-2.4203,1.1369;-.7583,-2.6545,1.7821;-.0262,-1.936,-1.0147;-.244,-2.5451,-.271;.7601,.67,2.0996;1.286,.1509,1.4506;-.7089,-1.2299,-.9874;.0126,.0837,2.3322;2.4059,-3.2868,1.5851;2.678,-3.9167,.91;-.4192,-3.4064,1.2582;.5368,-3.432,1.4568;-.1134,2.7872,.8414;.24,1.9788,1.3176;.2956,3.5409,1.2853;-.6186,1.2984,-3.1829;-.0441,1.9306,-2.6748;-1.0498,1.8154,-3.8712;2.0886,-.8542,.2904;1.3145,-1.2086,-.2111;2.5728,-.3106,-.3627;-1.2774,-1.1321,2.6378;-2.1046,-.7183,2.2818;-1.4352,-1.2656,3.5785;-3.4447,.0644,1.6233;-3.1837,1.0136,1.717;-3.3464,-.1171,.6782;-2.6697,2.653,1.854;-3.2408,3.1468,1.2554;-1.7712,2.7229,1.4638;-1.8108,.1434,-1.0315;-1.4416,.6834,-.3216;-1.5096,.589,-1.857;1.267,-.7714,-3.3582;.9124,-1.3522,-2.6661;.5819,-.0829,-3.4556;2.9121,.7302,-1.803;2.3904,.1757,-2.4325;1.7462,2.1773,-1.6785;3.7878,.8197,-2.1933;.6078,2.7768,-.8058; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3006 GEPOL Volume 1613.7401 GEPOL Surface-area 1250.0764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04914329 1288.81984118 -2356.86898447 -4042.10304596 1685.23406149 -0.09896590 -2129.27893954 1061.22979625 2.00642589 70.000156271705 70.000156271705 140.000312543410 -70.144581442816 -6.264033731259 -76.408615174075 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.8756 24.0626 24.4620 24.6312 24.9316 24.9683 25.1279 25.4539 25.6347 25.6951 26.0561 26.4794 26.6932 26.7616 26.8292 26.9237 27.2199 27.4233 27.7430 27.8120 27.9410 28.2993 28.6461 28.9166 28.9503 29.1255 29.3785 29.8046 30.1190 30.1878 30.4615 30.9206 31.1811 31.3432 31.4647 31.6122 31.7984 32.1227 32.3851 32.8456 33.0059 33.1624 33.5159 33.5570 33.7595 33.7653 33.9941 34.1615 34.4438 34.9626 35.4542 35.7630 36.9352 37.9895 38.2142 38.3559 39.0059 39.6628 39.8001 40.2068 40.9009 46.4314 47.1264 47.6997 47.8661 48.0884 48.1331 48.1466 48.2070 48.2815 48.3410 48.3748 48.4132 48.4472 48.4593 48.5253 48.5662 48.5969 48.6225 48.6605 48.7009 48.7154 48.7327 48.7765 48.8200 48.8407 48.9190 48.9447 48.9700 49.0286 49.0649 49.1618 49.2610 49.3428 49.4330 49.5534 50.0401 50.1316 50.4358 50.9768 51.1694 51.4840 51.6587 52.1210 52.8383 53.0909 53.2390 53.6122 53.9461 54.1035 54.1870 54.5149 54.8356 55.2477 55.5558 55.9590 56.2289 67.5525 67.9719 68.1408 68.3365 69.0224 69.1413 69.3818 69.8379 70.0895 70.1972 70.6418 70.9269 71.7094 72.1321 73.6942 73.9400 74.0545 74.2080 74.4774 74.5229 74.9876 75.2493 75.3727 75.4924 75.7861 75.9408 76.2101 76.9407 686.7694 688.2396 689.3943 690.2132 691.4884 693.0451 694.2422 694.6285 695.1456 695.2597 695.9226 696.4052 697.2273 697.4347 -0.0000000 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.944500 0.458911 0.452999 -0.948440 0.455562 -0.957365 0.458962 0.455732 0.455282 -0.910566 0.457422 -0.943868 0.443374 -0.903556 0.479460 0.466941 -0.903077 0.470006 0.469910 -0.936337 0.459026 0.464728 -0.897679 0.471295 0.467915 -0.920122 0.461604 0.453320 -0.913390 0.460686 0.464684 -0.908537 0.453296 0.467654 -0.926144 0.457874 0.456807 -0.897410 0.465704 0.453490 0.469796 0.458551 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9445 0.5411 0.5470 8.9484 0.5444 8.9574 0.5410 0.5443 0.5447 8.9106 0.5426 8.9439 0.5566 8.9036 0.5205 0.5331 8.9031 0.5300 0.5301 8.9363 0.5410 0.5353 8.8977 0.5287 0.5321 8.9201 0.5384 0.5467 8.9134 0.5393 0.5353 8.9085 0.5467 0.5323 8.9261 0.5421 0.5432 8.8974 0.5343 0.5465 0.5302 0.5414 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9445 0.4589 0.4530 -0.9484 0.4556 -0.9574 0.4590 0.4557 0.4553 -0.9106 0.4574 -0.9439 0.4434 -0.9036 0.4795 0.4669 -0.9031 0.4700 0.4699 -0.9363 0.4590 0.4647 -0.8977 0.4713 0.4679 -0.9201 0.4616 0.4533 -0.9134 0.4607 0.4647 -0.9085 0.4533 0.4677 -0.9261 0.4579 0.4568 -0.8974 0.4657 0.4535 0.4698 0.4586 1.6006 0.8114 0.8181 1.6191 0.8218 1.5886 0.8156 0.8177 0.8175 1.6247 0.7750 1.5960 0.8284 1.6901 0.7941 0.7659 1.6848 0.8048 0.7650 1.6494 0.8157 0.8079 1.6914 0.8042 0.7651 1.6288 0.8139 0.7935 1.6305 0.7722 0.8082 1.6500 0.7893 0.8054 1.6221 0.8037 0.8127 1.6882 0.8080 0.8158 0.7650 0.8137 1.6006 0.8114 0.8181 1.6191 0.8218 1.5886 0.8156 0.8177 0.8175 1.6247 0.7750 1.5960 0.8284 1.6901 0.7941 0.7659 1.6848 0.8048 0.7650 1.6494 0.8157 0.8079 1.6914 0.8042 0.7651 1.6288 0.8139 0.7935 1.6305 0.7722 0.8082 1.6500 0.7893 0.8054 1.6221 0.8037 0.8127 1.6882 0.8080 0.8158 0.7650 0.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1831 0.6935 0.6780 0.6855 0.1248 0.6904 0.1266 0.6520 0.6611 0.1688 0.1667 0.6606 0.6802 0.1939 0.1550 0.1542 0.1363 0.7769 0.1348 0.6946 0.5966 0.7636 0.1424 0.1346 0.6170 0.7618 0.1444 0.1213 0.6366 0.6744 0.1314 0.6238 0.7639 0.1782 0.6532 0.7539 0.1595 0.7728 0.6635 0.7594 0.6587 0.7198 0.6914 0.1676 0.6357 0.1215 0.7627 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018798887 -1067.933737823892 0.38992 -0.08556 0.30436 2.35003 0.48628 2.83632 -1.11035 -0.12422 -1.23458 3.10830 7.90066 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.001,2.8055,-1.7048;2.4538,-2.4216,1.1349;-.7585,-2.6556,1.7823;-.0279,-1.9405,-1.0162;-.2434,-2.5465,-.2704;.7625,.6696,2.0989;1.2855,.1502,1.4481;-.7075,-1.2325,-.9893;.0147,.0835,2.3322;2.4067,-3.2864,1.5854;2.6797,-3.9176,.9127;-.4182,-3.4077,1.2599;.5373,-3.4301,1.4585;-.1151,2.7844,.8434;.2398,1.9794,1.3216;.2919,3.5392,1.283;-.62,1.2978,-3.1781;-.0437,1.9304,-2.6736;-1.0531,1.8137,-3.8655;2.0883,-.8568,.2878;1.3162,-1.2128,-.2147;2.5707,-.3124,-.3653;-1.2792,-1.1304,2.6333;-2.1083,-.7191,2.2796;-1.4345,-1.2619,3.5742;-3.4481,.0676,1.6277;-3.1847,1.0146,1.7141;-3.3601,-.114,.6849;-2.6755,2.6546,1.8508;-3.2401,3.144,1.2448;-1.7748,2.725,1.4676;-1.8057,.1455,-1.0255;-1.4319,.6799,-.3168;-1.5073,.5938,-1.8478;1.2669,-.7682,-3.3613;.9166,-1.351,-2.67;.5795,-.0818,-3.4535;2.9124,.7301,-1.8045;2.3931,.1777,-2.4369;1.7481,2.1796,-1.6807;3.7895,.8184,-2.1908;.6126,2.7783,-.8062; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.8664751926 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.901e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.001,2.8055,-1.7048;2.4538,-2.4216,1.1349;-.7585,-2.6556,1.7823;-.0279,-1.9405,-1.0162;-.2434,-2.5465,-.2704;.7625,.6696,2.0989;1.2855,.1502,1.4481;-.7075,-1.2325,-.9893;.0147,.0835,2.3322;2.4067,-3.2864,1.5854;2.6797,-3.9176,.9127;-.4182,-3.4077,1.2599;.5373,-3.4301,1.4585;-.1151,2.7844,.8434;.2398,1.9794,1.3216;.2919,3.5392,1.283;-.62,1.2978,-3.1781;-.0437,1.9304,-2.6736;-1.0531,1.8137,-3.8655;2.0883,-.8568,.2878;1.3162,-1.2128,-.2147;2.5707,-.3124,-.3653;-1.2792,-1.1304,2.6333;-2.1083,-.7191,2.2796;-1.4345,-1.2619,3.5742;-3.4481,.0676,1.6277;-3.1847,1.0146,1.7141;-3.3601,-.114,.6849;-2.6755,2.6546,1.8508;-3.2401,3.144,1.2448;-1.7748,2.725,1.4676;-1.8057,.1455,-1.0255;-1.4319,.6799,-.3168;-1.5073,.5938,-1.8478;1.2669,-.7682,-3.3613;.9166,-1.351,-2.67;.5795,-.0818,-3.4535;2.9124,.7301,-1.8045;2.3931,.1777,-2.4369;1.7481,2.1796,-1.6807;3.7895,.8184,-2.1908;.6126,2.7783,-.8062; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3008 GEPOL Volume 1613.3022 GEPOL Surface-area 1249.9818 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04904378 1288.86647519 -2356.91551898 -4042.16978794 1685.25426896 -0.09886623 -2129.31567675 1061.26663296 2.00639086 70.000145930719 70.000145930719 140.000291861438 -70.149779119223 -6.264299364765 -76.414078483988 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.8829 24.0560 24.4639 24.6320 24.9273 24.9768 25.1351 25.4639 25.6428 25.7039 26.0663 26.4835 26.7038 26.7659 26.8441 26.9343 27.2288 27.4307 27.7563 27.8169 27.9515 28.3078 28.6505 28.9281 28.9565 29.1399 29.3894 29.7962 30.1294 30.1913 30.4633 30.9234 31.1812 31.3518 31.4731 31.6201 31.8174 32.1319 32.3851 32.8605 33.0128 33.1643 33.5068 33.5687 33.7556 33.7697 33.9906 34.1688 34.4478 34.9615 35.4430 35.7795 36.9489 37.9818 38.2123 38.3633 38.9960 39.6684 39.8290 40.1985 40.9147 46.4377 47.1315 47.7026 47.8609 48.0858 48.1258 48.1406 48.2016 48.2755 48.3355 48.3681 48.4052 48.4378 48.4521 48.5178 48.5613 48.5933 48.6175 48.6528 48.6967 48.7117 48.7268 48.7742 48.8176 48.8384 48.9182 48.9396 48.9659 49.0287 49.0619 49.1542 49.2550 49.3426 49.4281 49.5573 50.0394 50.1294 50.4245 50.9768 51.1620 51.4841 51.6503 52.1269 52.8412 53.1021 53.2546 53.6172 53.9467 54.1086 54.1973 54.5181 54.8438 55.2600 55.5585 55.9611 56.2396 67.6280 67.9927 68.1548 68.4083 69.0520 69.2049 69.4178 69.9169 70.1104 70.2135 70.6475 70.9222 71.7083 72.1494 73.6990 73.9583 74.1087 74.2162 74.4955 74.5743 74.9952 75.2993 75.4092 75.5147 75.8247 75.9902 76.2199 77.0178 686.7869 688.2570 689.4136 690.2166 691.5145 693.0615 694.2394 694.6421 695.1601 695.2642 695.9476 696.3985 697.2252 697.4387 0.0000000 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.943968 0.458930 0.452981 -0.948525 0.455384 -0.957269 0.458870 0.455547 0.455232 -0.910483 0.457382 -0.943847 0.443359 -0.903564 0.479434 0.466724 -0.903070 0.470104 0.469870 -0.936153 0.458881 0.464657 -0.897635 0.471418 0.467814 -0.919587 0.461607 0.453167 -0.913067 0.460608 0.464432 -0.908430 0.452997 0.467381 -0.925872 0.457712 0.456863 -0.897267 0.465756 0.453598 0.469741 0.458287 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9440 0.5411 0.5470 8.9485 0.5446 8.9573 0.5411 0.5445 0.5448 8.9105 0.5426 8.9438 0.5566 8.9036 0.5206 0.5333 8.9031 0.5299 0.5301 8.9362 0.5411 0.5353 8.8976 0.5286 0.5322 8.9196 0.5384 0.5468 8.9131 0.5394 0.5356 8.9084 0.5470 0.5326 8.9259 0.5423 0.5431 8.8973 0.5342 0.5464 0.5303 0.5417 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9440 0.4589 0.4530 -0.9485 0.4554 -0.9573 0.4589 0.4555 0.4552 -0.9105 0.4574 -0.9438 0.4434 -0.9036 0.4794 0.4667 -0.9031 0.4701 0.4699 -0.9362 0.4589 0.4647 -0.8976 0.4714 0.4678 -0.9196 0.4616 0.4532 -0.9131 0.4606 0.4644 -0.9084 0.4530 0.4674 -0.9259 0.4577 0.4569 -0.8973 0.4658 0.4536 0.4697 0.4583 1.6011 0.8113 0.8181 1.6183 0.8220 1.5887 0.8157 0.8181 0.8175 1.6248 0.7751 1.5959 0.8284 1.6897 0.7942 0.7660 1.6848 0.8047 0.7651 1.6496 0.8159 0.8080 1.6915 0.8041 0.7651 1.6293 0.8141 0.7934 1.6309 0.7722 0.8085 1.6497 0.7897 0.8058 1.6222 0.8036 0.8127 1.6884 0.8079 0.8157 0.7650 0.8139 1.6011 0.8113 0.8181 1.6183 0.8220 1.5887 0.8157 0.8181 0.8175 1.6248 0.7751 1.5959 0.8284 1.6897 0.7942 0.7660 1.6848 0.8047 0.7651 1.6496 0.8159 0.8080 1.6915 0.8041 0.7651 1.6293 0.8141 0.7934 1.6309 0.7722 0.8085 1.6497 0.7897 0.8058 1.6222 0.8036 0.8127 1.6884 0.8079 0.8157 0.7650 0.8139 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1829 0.6936 0.6788 0.6857 0.1247 0.6906 0.1264 0.6524 0.6616 0.1685 0.1666 0.6609 0.6803 0.1937 0.1548 0.1540 0.1363 0.7770 0.1348 0.6947 0.5971 0.7638 0.1422 0.1341 0.6171 0.7618 0.1442 0.1216 0.6372 0.6745 0.1315 0.6240 0.7640 0.1779 0.6535 0.7549 0.1594 0.7730 0.6642 0.7597 0.6595 0.7207 0.6912 0.1673 0.6361 0.1213 0.7628 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018797283 -1067.933832327817 0.40364 -0.08538 0.31826 2.34791 0.48806 2.83597 -1.11258 -0.12473 -1.23731 3.11046 7.90615 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0049,2.8091,-1.7067;2.4567,-2.4232,1.1338;-.7579,-2.6564,1.7823;-.0302,-1.9482,-1.0194;-.2425,-2.552,-.2719;.7659,.6682,2.0984;1.2867,.1482,1.4467;-.7057,-1.2372,-.9902;.0161,.0835,2.3295;2.4092,-3.2864,1.587;2.6823,-3.9192,.9162;-.4167,-3.4098,1.2628;.5387,-3.4294,1.4616;-.1161,2.7837,.8463;.2395,1.9785,1.3216;.2904,3.5379,1.2851;-.6207,1.2981,-3.1719;-.0443,1.9319,-2.6698;-1.0575,1.8128,-3.8575;2.0884,-.8604,.283;1.3167,-1.2172,-.2188;2.5683,-.3152,-.3709;-1.2823,-1.1279,2.6271;-2.113,-.7163,2.278;-1.433,-1.257,3.5687;-3.4567,.0709,1.6344;-3.1906,1.0158,1.7197;-3.3763,-.107,.6918;-2.683,2.6591,1.8448;-3.2411,3.1413,1.2277;-1.7807,2.7237,1.4658;-1.8004,.1463,-1.0146;-1.4207,.6743,-.3056;-1.5028,.5957,-1.8347;1.2676,-.7632,-3.3676;.922,-1.3498,-2.6781;.5779,-.0782,-3.4528;2.914,.7309,-1.8068;2.3964,.1802,-2.4415;1.751,2.1825,-1.6819;3.7931,.8162,-2.1887;.6156,2.781,-.8092; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.4180046334 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.903e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.122 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0049,2.8091,-1.7067;2.4567,-2.4232,1.1338;-.7579,-2.6564,1.7823;-.0302,-1.9482,-1.0194;-.2425,-2.552,-.2719;.7659,.6682,2.0984;1.2867,.1482,1.4467;-.7057,-1.2372,-.9902;.0161,.0835,2.3295;2.4092,-3.2864,1.587;2.6823,-3.9192,.9162;-.4167,-3.4098,1.2628;.5387,-3.4294,1.4616;-.1161,2.7837,.8463;.2395,1.9785,1.3216;.2904,3.5379,1.2851;-.6207,1.2981,-3.1719;-.0443,1.9319,-2.6698;-1.0575,1.8128,-3.8575;2.0884,-.8604,.283;1.3167,-1.2172,-.2188;2.5683,-.3152,-.3709;-1.2823,-1.1279,2.6271;-2.113,-.7163,2.278;-1.433,-1.257,3.5687;-3.4567,.0709,1.6344;-3.1906,1.0158,1.7197;-3.3763,-.107,.6918;-2.683,2.6591,1.8448;-3.2411,3.1413,1.2277;-1.7807,2.7237,1.4658;-1.8004,.1463,-1.0146;-1.4207,.6743,-.3056;-1.5028,.5957,-1.8347;1.2676,-.7632,-3.3676;.922,-1.3498,-2.6781;.5779,-.0782,-3.4528;2.914,.7309,-1.8068;2.3964,.1802,-2.4415;1.751,2.1825,-1.6819;3.7931,.8162,-2.1887;.6156,2.781,-.8092; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3009 GEPOL Volume 1613.7618 GEPOL Surface-area 1251.0678 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04883274 1288.41800463 -2356.46683737 -4041.23994640 1684.77310903 -0.09903464 -2129.33812969 1061.28929696 2.00636917 70.000137250391 70.000137250391 140.000274500782 -70.152425894856 -6.264163577519 -76.416589472375 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9432 0.5411 0.5471 8.9485 0.5449 8.9570 0.5413 0.5447 0.5448 8.9105 0.5426 8.9438 0.5567 8.9037 0.5207 0.5334 8.9030 0.5299 0.5301 8.9360 0.5414 0.5354 8.8976 0.5285 0.5323 8.9192 0.5384 0.5469 8.9129 0.5395 0.5358 8.9085 0.5470 0.5328 8.9255 0.5426 0.5430 8.8971 0.5342 0.5463 0.5302 0.5421 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9432 0.4589 0.4529 -0.9485 0.4551 -0.9570 0.4587 0.4553 0.4552 -0.9105 0.4574 -0.9438 0.4433 -0.9037 0.4793 0.4666 -0.9030 0.4701 0.4699 -0.9360 0.4586 0.4646 -0.8976 0.4715 0.4677 -0.9192 0.4616 0.4531 -0.9129 0.4605 0.4642 -0.9085 0.4530 0.4672 -0.9255 0.4574 0.4570 -0.8971 0.4658 0.4537 0.4698 0.4579 1.6019 0.8113 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0.1362 0.7770 0.1346 0.6949 0.5978 0.7639 0.1418 0.1332 0.6173 0.7619 0.1438 0.1220 0.6381 0.6745 0.1316 0.6243 0.7640 0.1776 0.6541 0.7555 0.1590 0.7731 0.6650 0.7598 0.6603 0.7221 0.6908 0.1668 0.6365 0.1210 0.7627 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018787981 -1067.933891886322 0.41411 -0.08470 0.32941 2.33464 0.49109 2.82574 -1.11250 -0.12711 -1.23961 3.10321 7.88774 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0114,2.8161,-1.7087;2.4609,-2.4258,1.1322;-.757,-2.6575,1.7816;-.0337,-1.9623,-1.0257;-.2413,-2.5624,-.2748;.7709,.6639,2.0967;1.288,.1445,1.4421;-.7039,-1.2472,-.9917;.0179,.0816,2.3237;2.4141,-3.2862,1.5905;2.6868,-3.9226,.923;-.4135,-3.4139,1.2682;.5416,-3.4293,1.4676;-.1174,2.7823,.8498;.2406,1.9793,1.3252;.286,3.5388,1.2868;-.6223,1.299,-3.1603;-.0405,1.9343,-2.6669;-1.0654,1.8114,-3.8436;2.0887,-.8666,.2742;1.319,-1.2261,-.2277;2.5661,-.3195,-.3801;-1.2871,-1.1237,2.6177;-2.1204,-.7129,2.2742;-1.4311,-1.2488,3.5608;-3.4715,.077,1.6475;-3.2051,1.0215,1.7269;-3.4048,-.0996,.7039;-2.6945,2.6682,1.8342;-3.2437,3.1372,1.1985;-1.7884,2.7262,1.4645;-1.7927,.1452,-.9949;-1.4046,.662,-.2826;-1.4965,.5996,-1.8117;1.2691,-.754,-3.3794;.9306,-1.3486,-2.6939;.5757,-.0711,-3.4531;2.9168,.7323,-1.8099;2.4005,.1864,-2.4492;1.7572,2.1891,-1.6855;3.7994,.8124,-2.1847;.623,2.7852,-.8118; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1287.4500902445 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.915e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0114,2.8161,-1.7087;2.4609,-2.4258,1.1322;-.757,-2.6575,1.7816;-.0337,-1.9623,-1.0257;-.2413,-2.5624,-.2748;.7709,.6639,2.0967;1.288,.1445,1.4421;-.7039,-1.2472,-.9917;.0179,.0816,2.3237;2.4141,-3.2862,1.5905;2.6868,-3.9226,.923;-.4135,-3.4139,1.2682;.5416,-3.4293,1.4676;-.1174,2.7823,.8498;.2406,1.9793,1.3252;.286,3.5388,1.2868;-.6223,1.299,-3.1603;-.0405,1.9343,-2.6669;-1.0654,1.8114,-3.8436;2.0887,-.8666,.2742;1.319,-1.2261,-.2277;2.5661,-.3195,-.3801;-1.2871,-1.1237,2.6177;-2.1204,-.7129,2.2742;-1.4311,-1.2488,3.5608;-3.4715,.077,1.6475;-3.2051,1.0215,1.7269;-3.4048,-.0996,.7039;-2.6945,2.6682,1.8342;-3.2437,3.1372,1.1985;-1.7884,2.7262,1.4645;-1.7927,.1452,-.9949;-1.4046,.662,-.2826;-1.4965,.5996,-1.8117;1.2691,-.754,-3.3794;.9306,-1.3486,-2.6939;.5757,-.0711,-3.4531;2.9168,.7323,-1.8099;2.4005,.1864,-2.4492;1.7572,2.1891,-1.6855;3.7994,.8124,-2.1847;.623,2.7852,-.8118; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3011 GEPOL Volume 1614.9508 GEPOL Surface-area 1253.1514 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1068.04846624 1287.45009024 -2355.49855648 -4039.29261795 1683.79406147 -0.09922610 -2129.34641909 1061.29795286 2.00636062 70.000118497635 70.000118497635 140.000236995270 -70.152995669390 -6.263651133191 -76.416646802581 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9422 0.5411 0.5471 8.9483 0.5454 8.9566 0.5417 0.5452 0.5449 8.9104 0.5426 8.9437 0.5568 8.9037 0.5209 0.5336 8.9028 0.5299 0.5301 8.9358 0.5419 0.5355 8.8975 0.5284 0.5323 8.9185 0.5384 0.5470 8.9125 0.5395 0.5362 8.9086 0.5471 0.5332 8.9249 0.5430 0.5428 8.8968 0.5342 0.5461 0.5301 0.5426 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9422 0.4589 0.4529 -0.9483 0.4546 -0.9566 0.4583 0.4548 0.4551 -0.9104 0.4574 -0.9437 0.4432 -0.9037 0.4791 0.4664 -0.9028 0.4701 0.4699 -0.9358 0.4581 0.4645 -0.8975 0.4716 0.4677 -0.9185 0.4616 0.4530 -0.9125 0.4605 0.4638 -0.9086 0.4529 0.4668 -0.9249 0.4570 0.4572 -0.8968 0.4658 0.4539 0.4699 0.4574 1.6030 0.8112 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0.1536 0.1530 0.1362 0.7770 0.1342 0.6954 0.5991 0.7640 0.1412 0.1321 0.6177 0.7619 0.1430 0.1227 0.6395 0.6743 0.1320 0.6249 0.7641 0.1770 0.6549 0.7565 0.1584 0.7733 0.6660 0.7598 0.6614 0.7243 0.6900 0.1661 0.6371 0.1206 0.7627 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018764084 -1067.933956725955 0.42786 -0.08345 0.34441 2.31681 0.49732 2.81413 -1.12055 -0.13098 -1.25153 3.09908 7.87723 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0187,2.8231,-1.71;2.4642,-2.4277,1.1314;-.7557,-2.658,1.7813;-.0358,-1.9753,-1.0322;-.2398,-2.5726,-.2782;.7735,.6598,2.0935;1.289,.1403,1.4379;-.7025,-1.2574,-.9922;.0194,.0786,2.3197;2.4187,-3.2857,1.5943;2.6909,-3.9255,.9297;-.4106,-3.417,1.2729;.5445,-3.4302,1.4729;-.1181,2.7835,.8513;.2407,1.9792,1.3233;.2841,3.5394,1.2912;-.6213,1.3001,-3.1504;-.0413,1.9386,-2.6595;-1.0706,1.8103,-3.8314;2.089,-.8718,.2655;1.3204,-1.2337,-.2355;2.5646,-.3226,-.3886;-1.2921,-1.1205,2.611;-2.1272,-.7075,2.2742;-1.429,-1.2434,3.5557;-3.4859,.0832,1.6598;-3.2175,1.0277,1.7351;-3.4275,-.0948,.7152;-2.7028,2.677,1.8235;-3.2469,3.1348,1.175;-1.794,2.7288,1.4592;-1.7876,.141,-.9804;-1.3971,.6494,-.2629;-1.4901,.601,-1.7939;1.2712,-.7452,-3.3907;.9376,-1.3477,-2.71;.5748,-.0639,-3.4555;2.9194,.7339,-1.8122;2.404,.1904,-2.454;1.7636,2.1951,-1.6868;3.8047,.8093,-2.1821;.6295,2.7912,-.8138; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1286.4154980170 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.931e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0187,2.8231,-1.71;2.4642,-2.4277,1.1314;-.7557,-2.658,1.7813;-.0358,-1.9753,-1.0322;-.2398,-2.5726,-.2782;.7735,.6598,2.0935;1.289,.1403,1.4379;-.7025,-1.2574,-.9922;.0194,.0786,2.3197;2.4187,-3.2857,1.5943;2.6909,-3.9255,.9297;-.4106,-3.417,1.2729;.5445,-3.4302,1.4729;-.1181,2.7835,.8513;.2407,1.9792,1.3233;.2841,3.5394,1.2912;-.6213,1.3001,-3.1504;-.0413,1.9386,-2.6595;-1.0706,1.8103,-3.8314;2.089,-.8718,.2655;1.3204,-1.2337,-.2355;2.5646,-.3226,-.3886;-1.2921,-1.1205,2.611;-2.1272,-.7075,2.2742;-1.429,-1.2434,3.5557;-3.4859,.0832,1.6598;-3.2175,1.0277,1.7351;-3.4275,-.0948,.7152;-2.7028,2.677,1.8235;-3.2469,3.1348,1.175;-1.794,2.7288,1.4592;-1.7876,.141,-.9804;-1.3971,.6494,-.2629;-1.4901,.601,-1.7939;1.2712,-.7452,-3.3907;.9376,-1.3477,-2.71;.5748,-.0639,-3.4555;2.9194,.7339,-1.8122;2.404,.1904,-2.454;1.7636,2.1951,-1.6868;3.8047,.8093,-2.1821;.6295,2.7912,-.8138; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3018 GEPOL Volume 1616.2542 GEPOL Surface-area 1255.4782 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04814235 1286.41549802 -2354.46364037 -4037.22304496 1682.75940459 -0.09944249 -2129.33865577 1061.29051342 2.00636737 70.000104715089 70.000104715089 140.000209430177 -70.151575418498 -6.263066666047 -76.414642084545 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9416 0.5411 0.5472 8.9481 0.5459 8.9564 0.5420 0.5457 0.5449 8.9104 0.5426 8.9436 0.5569 8.9036 0.5211 0.5336 8.9024 0.5299 0.5300 8.9358 0.5424 0.5354 8.8974 0.5285 0.5323 8.9181 0.5384 0.5470 8.9123 0.5396 0.5364 8.9088 0.5471 0.5335 8.9243 0.5434 0.5424 8.8966 0.5342 0.5460 0.5300 0.5429 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9416 0.4589 0.4528 -0.9481 0.4541 -0.9564 0.4580 0.4543 0.4551 -0.9104 0.4574 -0.9436 0.4431 -0.9036 0.4789 0.4664 -0.9024 0.4701 0.4700 -0.9358 0.4576 0.4646 -0.8974 0.4715 0.4677 -0.9181 0.4616 0.4530 -0.9123 0.4604 0.4636 -0.9088 0.4529 0.4665 -0.9243 0.4566 0.4576 -0.8966 0.4658 0.4540 0.4700 0.4571 1.6037 0.8112 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0.1362 0.7770 0.1339 0.6957 0.6002 0.7641 0.1409 0.1313 0.6181 0.7618 0.1425 0.1234 0.6406 0.6739 0.1325 0.6254 0.7641 0.1765 0.6553 0.7573 0.1580 0.7733 0.6666 0.7598 0.6622 0.7264 0.6891 0.1657 0.6375 0.1202 0.7626 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018737514 -1067.933998976412 0.43273 -0.08227 0.35046 2.29487 0.50324 2.79810 -1.11061 -0.13516 -1.24577 3.08288 7.83605 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0288,2.8342,-1.7088;2.4687,-2.4301,1.1303;-.7543,-2.6583,1.7808;-.038,-1.9941,-1.0412;-.238,-2.5868,-.2826;.7752,.6528,2.0867;1.2882,.1344,1.4287;-.7013,-1.2735,-.9943;.0185,.0743,2.3104;2.4252,-3.2845,1.6001;2.6969,-3.9297,.9403;-.406,-3.4207,1.28;.5489,-3.4301,1.4808;-.1182,2.7859,.8524;.241,1.98,1.3208;.2817,3.5405,1.2981;-.6205,1.3026,-3.1334;-.033,1.9433,-2.6542;-1.0778,1.8093,-3.812;2.0895,-.8793,.2527;1.3228,-1.2453,-.2477;2.563,-.3265,-.4005;-1.2994,-1.1166,2.6047;-2.1366,-.701,2.2766;-1.4265,-1.237,3.5513;-3.5051,.0935,1.6792;-3.234,1.0387,1.7459;-3.4578,-.0908,.7342;-2.7123,2.6896,1.8072;-3.2515,3.1322,1.1437;-1.8003,2.7342,1.4498;-1.7824,.1316,-.9623;-1.3914,.6301,-.2373;-1.482,.5988,-1.7713;1.2744,-.7315,-3.4075;.9474,-1.3463,-2.7346;.5743,-.052,-3.4584;2.9225,.7358,-1.8148;2.4069,.1986,-2.4619;1.7721,2.2041,-1.687;3.8112,.8051,-2.1781;.6382,2.7997,-.8134; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.9979619162 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.954e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0288,2.8342,-1.7088;2.4687,-2.4301,1.1303;-.7543,-2.6583,1.7808;-.038,-1.9941,-1.0412;-.238,-2.5868,-.2826;.7752,.6528,2.0867;1.2882,.1344,1.4287;-.7013,-1.2735,-.9943;.0185,.0743,2.3104;2.4252,-3.2845,1.6001;2.6969,-3.9297,.9403;-.406,-3.4207,1.28;.5489,-3.4301,1.4808;-.1182,2.7859,.8524;.241,1.98,1.3208;.2817,3.5405,1.2981;-.6205,1.3026,-3.1334;-.033,1.9433,-2.6542;-1.0778,1.8093,-3.812;2.0895,-.8793,.2527;1.3228,-1.2453,-.2477;2.563,-.3265,-.4005;-1.2994,-1.1166,2.6047;-2.1366,-.701,2.2766;-1.4265,-1.237,3.5513;-3.5051,.0935,1.6792;-3.234,1.0387,1.7459;-3.4578,-.0908,.7342;-2.7123,2.6896,1.8072;-3.2515,3.1322,1.1437;-1.8003,2.7342,1.4498;-1.7824,.1316,-.9623;-1.3914,.6301,-.2373;-1.482,.5988,-1.7713;1.2744,-.7315,-3.4075;.9474,-1.3463,-2.7346;.5743,-.052,-3.4584;2.9225,.7358,-1.8148;2.4069,.1986,-2.4619;1.7721,2.2041,-1.687;3.8112,.8051,-2.1781;.6382,2.7997,-.8134; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3024 GEPOL Volume 1618.1034 GEPOL Surface-area 1258.5986 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04768892 1284.99796192 -2353.04565083 -4034.39479255 1681.34914172 -0.09973225 -2129.32184553 1061.27415662 2.00638245 70.000078367013 70.000078367013 140.000156734026 -70.149056852596 -6.262291362859 -76.411348215455 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9410 0.5411 0.5473 8.9479 0.5466 8.9562 0.5423 0.5463 0.5448 8.9104 0.5426 8.9435 0.5570 8.9034 0.5214 0.5336 8.9019 0.5299 0.5299 8.9359 0.5430 0.5353 8.8972 0.5286 0.5323 8.9176 0.5384 0.5471 8.9122 0.5397 0.5365 8.9092 0.5473 0.5339 8.9233 0.5439 0.5420 8.8964 0.5341 0.5459 0.5299 0.5432 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9410 0.4589 0.4527 -0.9479 0.4534 -0.9562 0.4577 0.4537 0.4552 -0.9104 0.4574 -0.9435 0.4430 -0.9034 0.4786 0.4664 -0.9019 0.4701 0.4701 -0.9359 0.4570 0.4647 -0.8972 0.4714 0.4677 -0.9176 0.4616 0.4529 -0.9122 0.4603 0.4635 -0.9092 0.4527 0.4661 -0.9233 0.4561 0.4580 -0.8964 0.4659 0.4541 0.4701 0.4568 1.6043 0.8112 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0.1519 0.1362 0.7770 0.1336 0.6961 0.6016 0.7641 0.1405 0.1308 0.6185 0.7617 0.1419 0.1243 0.6419 0.6731 0.1333 0.6263 0.7641 0.1757 0.6557 0.7584 0.1575 0.7733 0.6671 0.7599 0.6630 0.7293 0.6879 0.1653 0.6378 0.1196 0.7625 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018699845 -1067.934032841461 0.43954 -0.08034 0.35920 2.26181 0.51241 2.77422 -1.10807 -0.14094 -1.24901 3.06355 7.78692 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0718,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9305,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.237,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.277,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4077,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.6433456662 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.957e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0718,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9305,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.237,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.277,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4077,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3021 GEPOL Volume 1618.3495 GEPOL Surface-area 1259.4026 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04757581 1284.64334567 -2352.69092148 -4033.69268370 1681.00176222 -0.09975666 -2129.31858802 1061.27101220 2.00638533 70.000072860294 70.000072860294 140.000145720589 -70.149048462598 -6.262254963337 -76.411303425935 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9412 0.5412 0.5474 8.9477 0.5469 8.9565 0.5424 0.5467 0.5447 8.9103 0.5425 8.9435 0.5570 8.9031 0.5214 0.5335 8.9018 0.5299 0.5298 8.9362 0.5431 0.5353 8.8972 0.5287 0.5323 8.9173 0.5384 0.5472 8.9124 0.5396 0.5363 8.9093 0.5475 0.5340 8.9228 0.5442 0.5417 8.8964 0.5341 0.5461 0.5299 0.5430 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9412 0.4588 0.4526 -0.9477 0.4531 -0.9565 0.4576 0.4533 0.4553 -0.9103 0.4575 -0.9435 0.4430 -0.9031 0.4786 0.4665 -0.9018 0.4701 0.4702 -0.9362 0.4569 0.4647 -0.8972 0.4713 0.4677 -0.9173 0.4616 0.4528 -0.9124 0.4604 0.4637 -0.9093 0.4525 0.4660 -0.9228 0.4558 0.4583 -0.8964 0.4659 0.4539 0.4701 0.4570 1.6041 0.8112 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0.1520 0.1363 0.7770 0.1336 0.6960 0.6018 0.7641 0.1407 0.1313 0.6184 0.7617 0.1419 0.1247 0.6419 0.6726 0.1337 0.6267 0.7640 0.1755 0.6555 0.7590 0.1576 0.7732 0.6668 0.7601 0.6630 0.7306 0.6873 0.1655 0.6377 0.1194 0.7625 0 17 0 39 0 41 1 9 1 19 2 11 2 22 3 4 3 7 3 20 4 11 5 6 5 8 5 14 6 19 7 31 8 22 9 10 9 12 11 12 13 14 13 15 13 30 13 41 16 17 16 18 16 33 16 36 19 20 19 21 21 37 22 23 22 24 23 25 25 26 25 27 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 39 37 40 -0.018686035 -1067.934050602550 0.42864 -0.08044 0.34820 2.24916 0.51664 2.76580 -1.09183 -0.14312 -1.23495 3.04894 7.74978 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0718,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9305,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.237,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.277,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4077,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.6433456662 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.957e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0718,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9305,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.237,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.277,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4077,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3021 GEPOL Volume 1618.3495 GEPOL Surface-area 1259.4026 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04760021 1284.64334567 -2352.69094588 -4033.69411700 1681.00317112 -0.09975854 -2129.31997837 1061.27237816 2.00638406 70.000072858944 70.000072858944 140.000145717887 -70.149090917650 -6.262256491357 -76.411347409007 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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