Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4398,-1.9168,.7464;-2.402,-.1205,.0905;-1.2384,.8548,.6637;-2.151,.0656,-1.4729;-3.6984,.7046,.4835;4.5231,.35,-1.5241;4.9221,-.2797,.4706;4.1644,.087,-.3976;2.1629,-.4822,.965;.0908,.6328,.3929;2.7558,.2347,-.0812;.8037,-.2599,1.1725;.6957,1.3344,-.6373;2.0377,1.125,-.8723;2.8498,-1.4795,1.8487;-2.7312,-.8124,-2.446;-3.8802,2.0846,.1178;.2997,-.7947,1.9667;.1355,2.0383,-1.237;2.523,1.6703,-1.6686;2.1047,-2.0291,2.4202;3.4356,-2.2035,1.2841;3.5191,-.9947,2.5584;-2.5589,-1.8565,-2.184;-2.2425,-.5941,-3.3921;-3.8015,-.6313,-2.5404;-3.6623,2.2539,-.9359;-3.254,2.7302,.7314;-4.9249,2.3159,.3049; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1542.4818051602 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.880e-06 Time for diagonalization 0.299 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.475 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4398,-1.9168,.7464;-2.402,-.1205,.0905;-1.2384,.8548,.6637;-2.151,.0656,-1.4729;-3.6984,.7046,.4835;4.5231,.35,-1.5241;4.9221,-.2797,.4706;4.1644,.087,-.3976;2.1629,-.4822,.965;.0908,.6328,.3929;2.7558,.2347,-.0812;.8037,-.2599,1.1725;.6957,1.3344,-.6373;2.0377,1.125,-.8723;2.8498,-1.4795,1.8487;-2.7312,-.8124,-2.446;-3.8802,2.0846,.1178;.2997,-.7947,1.9667;.1355,2.0383,-1.237;2.523,1.6703,-1.6686;2.1047,-2.0291,2.4202;3.4356,-2.2035,1.2841;3.5191,-.9947,2.5584;-2.5589,-1.8565,-2.184;-2.2425,-.5941,-3.3922;-3.8015,-.6313,-2.5404;-3.6623,2.2539,-.9359;-3.254,2.7302,.7314;-4.9249,2.3159,.3049; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4398,-1.9168,.7464;-2.402,-.1205,.0905;-1.2384,.8548,.6637;-2.151,.0656,-1.4729;-3.6984,.7046,.4835;4.5231,.35,-1.5241;4.9221,-.2797,.4706;4.1644,.087,-.3976;2.1629,-.4822,.965;.0908,.6328,.3929;2.7558,.2347,-.0812;.8037,-.2599,1.1725;.6957,1.3344,-.6373;2.0377,1.125,-.8723;2.8498,-1.4795,1.8487;-2.7312,-.8124,-2.446;-3.8802,2.0846,.1178;.2997,-.7947,1.9667;.1355,2.0383,-1.237;2.523,1.6703,-1.6686;2.1047,-2.0291,2.4202;3.4356,-2.2035,1.2841;3.5191,-.9947,2.5584;-2.5589,-1.8565,-2.184;-2.2425,-.5941,-3.3921;-3.8015,-.6313,-2.5404;-3.6623,2.2539,-.9359;-3.254,2.7302,.7314;-4.9249,2.3159,.3049; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 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 1753 GEPOL Volume 1779.1225 GEPOL Surface-area 1017.8859 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71050780 1542.48180516 -3063.19231296 -5155.40289673 2092.21058378 -0.02882731 -3036.82434551 1516.11383771 2.00303188 72.000026510219 72.000026510219 144.000053020438 -108.017029137725 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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35.5118 35.8131 35.8608 36.1308 36.4214 36.8106 36.8946 37.0490 37.4796 37.7776 38.0305 38.2808 38.3840 38.5354 39.1494 39.4045 39.6058 39.6587 39.7047 40.3534 40.5204 40.6383 40.8988 41.1667 41.2060 41.5301 41.6202 42.0049 42.0324 42.1561 42.5039 42.6010 42.7436 43.0700 43.1621 43.4787 43.6380 43.9161 44.0017 44.1240 44.2904 44.4622 44.6108 44.7323 45.1515 45.1668 45.3328 45.5705 45.6450 45.9251 46.3019 46.6909 46.8815 46.9910 47.2895 47.4513 47.9500 48.0304 48.3740 48.5092 48.8232 49.0739 49.4930 49.6041 49.6619 49.9544 50.1881 50.4990 51.0352 51.1609 51.6211 52.2160 52.2614 52.8621 52.8948 52.9527 53.6930 53.9753 54.6815 54.7689 55.0044 55.2096 55.3895 55.7739 56.0737 56.3732 56.6533 56.8932 57.1819 57.5662 57.8726 58.0723 58.3662 58.7931 59.3910 59.6013 59.9768 60.3873 60.4831 60.9209 61.1382 61.4039 61.6671 62.4586 62.6675 63.2298 63.4132 63.6672 63.7576 64.2785 64.5995 64.7515 64.9988 65.1768 65.5922 66.1197 66.8581 67.6583 67.7398 68.1169 68.2154 68.8100 69.1280 69.3908 69.8434 71.1352 71.2014 71.5039 71.6450 71.8217 72.2100 72.6275 72.6591 73.1800 73.5869 73.9223 74.5168 75.1620 75.4972 75.7033 75.7935 76.1598 76.3144 76.6752 77.0122 77.1913 77.6425 77.9273 78.1018 78.1646 78.5030 78.7642 78.9130 78.9953 79.1508 79.1753 79.2929 79.5762 80.2354 80.5193 80.6231 81.1816 81.2903 81.5501 81.6504 81.8323 82.1066 82.2346 82.5097 82.5973 82.7874 83.0695 83.1205 83.3642 83.5035 83.7523 84.0593 84.2601 84.3273 84.6742 84.9129 85.0385 85.2917 85.6133 86.1403 86.3095 86.8231 86.9409 87.0981 87.4034 87.9117 88.1867 88.2565 88.6806 88.7731 88.9982 89.3519 89.5696 89.8845 90.2005 90.3096 90.6615 90.8753 91.3466 91.4957 92.3195 92.6216 92.6818 92.9953 93.1143 93.2179 93.3191 93.4920 93.9128 94.2010 94.3995 95.2454 95.7099 95.9024 96.2519 96.3394 96.7223 96.8334 97.1940 97.3658 97.4456 97.7139 97.9618 98.2930 98.7068 98.9200 99.1189 99.3507 99.7547 100.2887 100.3791 100.5828 100.9445 101.0932 101.3144 101.4361 101.6747 101.9920 102.2253 102.6022 103.0316 103.6724 103.9699 104.0261 104.4374 105.3262 105.7538 105.9916 106.0817 106.2979 106.5530 106.7294 106.8694 107.1072 107.4633 107.8136 107.9901 108.7545 109.0146 109.2870 109.6946 109.8772 110.7019 111.1509 111.2988 111.6667 111.9254 112.1068 112.4643 112.6171 112.7483 113.0097 113.1464 113.9016 114.0262 114.0810 114.2296 114.4357 115.1634 115.3061 115.9701 116.2612 116.4734 116.8881 116.9827 117.0045 117.2130 117.4358 117.8563 117.9510 118.2084 118.4135 118.5873 118.9089 119.3217 119.7664 120.0579 120.4633 121.3547 121.8049 123.1204 123.2128 124.2475 124.6124 124.9022 125.4342 125.7496 125.9846 126.1920 126.8368 127.0412 127.0648 127.4762 127.6548 128.0695 129.0877 129.8112 130.7734 131.1125 131.3140 131.3679 131.9731 132.2922 132.5715 132.8583 133.3206 133.6709 134.2500 134.3663 135.7124 136.3394 136.5892 136.7400 136.9275 137.1756 137.4980 137.8248 138.3480 138.7581 139.2822 139.4363 139.8914 140.2975 140.9159 141.1282 141.3798 141.7938 142.0221 142.2776 142.3806 142.7422 142.9607 143.2493 143.6175 144.0902 144.6972 144.8676 145.7338 145.8517 146.1596 146.4596 146.5885 146.8918 147.0719 147.2135 147.3571 147.4773 147.5586 147.9460 148.1016 148.4918 149.4378 149.5913 150.4109 150.6977 150.8584 151.5465 151.9044 152.0286 152.6606 153.0749 153.3707 153.7141 154.3317 154.5082 154.9920 155.0877 155.7212 155.8215 156.2254 156.5127 156.9060 158.3630 158.8220 160.4535 160.8371 161.1401 161.8510 163.3407 163.6611 163.8027 165.4179 166.5675 167.2881 167.5506 168.1095 169.8168 171.2309 172.2497 173.3400 175.1571 175.6305 176.5067 177.2486 177.4657 178.1428 179.4470 180.6293 181.3813 181.5032 182.6780 183.7319 185.1605 185.5037 186.5187 186.6733 187.1224 187.5283 188.7156 189.3133 189.4505 190.3842 190.7869 191.1311 191.8012 191.9148 194.8584 195.7114 196.6901 196.8039 198.2199 198.8036 200.1877 201.2503 203.8566 204.6698 205.1568 205.4773 216.1359 228.6377 232.5851 246.5991 246.8545 259.4217 443.3741 523.8378 617.7284 630.0382 632.4056 634.0396 637.1330 642.0856 642.3967 648.2654 655.4667 890.5377 1199.0827 1200.9949 1202.1536 1202.3632 1207.5123 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.430735 0.728939 -0.354693 -0.327987 -0.339000 -0.403331 -0.388637 0.551309 -0.043809 0.275273 0.040234 -0.125464 -0.177222 -0.097818 -0.208804 -0.102117 -0.112005 0.135808 0.156386 0.159290 0.095721 0.115870 0.111756 0.111105 0.126622 0.128593 0.123270 0.121673 0.129773 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4307 14.2711 8.3547 8.3280 8.3390 8.4033 8.3886 6.4487 6.0438 5.7247 5.9598 6.1255 6.1772 6.0978 6.2088 6.1021 6.1120 0.8642 0.8436 0.8407 0.9043 0.8841 0.8882 0.8889 0.8734 0.8714 0.8767 0.8783 0.8702 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9830 0.9456 0.9881 0.9887 0.9713 0.9747 0.9762 0.9756 0.9751 0.9797 0.9756 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 6 5 7 6 7 7 10 8 10 8 11 8 14 9 11 9 12 10 13 11 17 12 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 16 26 16 27 16 28 -0.013058374 -1520.723566170870 -5.34571 3.14505 -2.20066 2.21526 -0.65256 1.56270 -2.72276 1.79440 -0.92836 2.85425 7.25494